[2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate

C18H19ClN2O3 — CID 2376915

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3/c19-15-9-8-14(11-16(15)20)18(23)24-12-17(22)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12,20H2,(H,21,22)
InChIKeyPZSPSOOPWUYYGE-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.83
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 2376915) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
PubChem CID2376915
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3/c19-15-9-8-14(11-16(15)20)18(23)24-12-17(22)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12,20H2,(H,21,22)
InChIKeyPZSPSOOPWUYYGE-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 5036272
(2-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2388958
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
Benzoic acid, 3-amino-4-chloro-, dodecyl ester
CID 11035192
Clormecaine
CID 56732
2-(2-Chlorophenyl)-2-oxoethyl 3-(propionylamino)benzoate
CID 887620
4-chloro-3-[(ethoxyacetyl)amino]-N-(2-phenylethyl)benzamide
CID 1732115
[2-(3,5-Dimethylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2338785
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2384771
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate (CID 2376915) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)NCCCc2ccccc2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is PZSPSOOPWUYYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-15-9-8-14(11-16(15)20)18(23)24-12-17(22)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12,20H2,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 346.81 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2376915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).