[2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C17H17ClN2O3 — CID 4141016

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H17ClN2O3/c1-20(10-12-5-3-2-4-6-12)16(21)11-23-17(22)13-7-8-14(18)15(19)9-13/h2-9H,10-11,19H2,1H3
InChIKeyAGDIHAUCBSEHNA-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.74
Rot. Bonds5

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 4141016) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID4141016
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H17ClN2O3/c1-20(10-12-5-3-2-4-6-12)16(21)11-23-17(22)13-7-8-14(18)15(19)9-13/h2-9H,10-11,19H2,1H3
InChIKeyAGDIHAUCBSEHNA-UHFFFAOYSA-N
XLogP2.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-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
2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl 3-chlorobenzoate
CID 978516
[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-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2370487
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2384771
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 4141016) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is AGDIHAUCBSEHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-20(10-12-5-3-2-4-6-12)16(21)11-23-17(22)13-7-8-14(18)15(19)9-13/h2-9H,10-11,19H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 332.79 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 4141016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).