LS-49268 - PubChem Public Chemical Database


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LS-49268 - Compound Summary (CID 58425)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	286.79762 [g/mol]
Molecular Formula	C₁₄H₂₃ClN₂O₂
H-Bond Donor	2
H-Bond Acceptor	3
Rotatable Bond Count	8
Tautomer Count	2
Exact Mass	286.144806
MonoIsotopic Mass	286.144806
Topological Polar Surface Area	42.8
Heavy Atom Count	19
Formal Charge	0
Complexity	224
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	2

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: diethyl-[2-(phenylmethoxycarbonylamino)ethyl]azanium chloride
Canonical SMILES: CC[NH+](CC)CCNC(=O)OCC1=CC=CC=C1.[Cl-]
InChI: InChI=1S/C14H22N2O2.ClH/c1-3-16(4-2)11-10-15-14(17)18-12-13-8-6-5-7-9-
13;/h5-9H,3-4,10-12H2,1-2H3,(H,15,17);1H

InChIKey: MEUMADPYSQIPEW-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 58425

Create Date: 2005-08-08

Parent CID 58426

Unique Components: 2 Links

Similar Compounds: 309 Links

PubChem Substance Data

Substance Information:

Substances: 4 Links

Category: [for same structure substances]

Biological Properties: 2 Links
DiscoveryGate ( 1 )

SID 8185736 - External ID: 58425

LeadScope ( 1 )

SID 49899201 - External ID: LS-49268

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 43115992 - External ID: 52640

Toxicology: 1 Link
ChemIDplus ( 1 )

SID 195266 - External ID: 101491570


	2D		3D

Compound ID	58425
Molecular Weight	286.79762 [g/mol]
Molecular Formula	C₁₄H₂₃ClN₂O₂
H-Bond Donor	2
H-Bond Acceptor	3

Links

NLM Toxicology Link

Chemical Structure Search


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