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

C17H17ClN2O3 — CID 2372296

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C17H17ClN2O3/c1-20(10-12-5-3-2-4-6-12)16(21)11-23-17(22)14-8-7-13(18)9-15(14)19/h2-9H,10-11,19H2,1H3
InChIKeyLAHHBAVOMCLJRP-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.74
Rot. Bonds5

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 2372296) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID2372296
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C17H17ClN2O3/c1-20(10-12-5-3-2-4-6-12)16(21)11-23-17(22)14-8-7-13(18)9-15(14)19/h2-9H,10-11,19H2,1H3
InChIKeyLAHHBAVOMCLJRP-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-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
(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
[2-(Methylamino)-2-oxoethyl] 2-anilinobenzoate
CID 2420011
Methyl 2-(4-chlorobenzamido)benzoate
CID 779970
2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl 3-chlorobenzoate
CID 978516
2-Amino-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089231
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
2-(Benzylamino)-2-oxoethyl 2-(phenylamino)benzoate
CID 2389541
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2390725
[2-(Benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2410001
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 3347965

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 2372296) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate is CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is LAHHBAVOMCLJRP-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)14-8-7-13(18)9-15(14)19/h2-9H,10-11,19H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-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] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 2372296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).