[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C19H16ClN3O6 — CID 46794872

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)NC1CC1
InChIInChI=1S/C19H16ClN3O6/c20-15-9-12(23(27)28)7-8-13(15)18(25)22-16-4-2-1-3-14(16)19(26)29-10-17(24)21-11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,21,24)(H,22,25)
InChIKeyNKLWHVQNQXZUPE-UHFFFAOYSA-N
MW417.81 g/mol
LogP2.94
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 46794872) has the molecular formula C19H16ClN3O6 and a molecular weight of 417.81 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID46794872
Molecular FormulaC19H16ClN3O6
Molecular Weight417.81 g/mol
Exact Mass417.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)NC1CC1
InChIInChI=1S/C19H16ClN3O6/c20-15-9-12(23(27)28)7-8-13(15)18(25)22-16-4-2-1-3-14(16)19(26)29-10-17(24)21-11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,21,24)(H,22,25)
InChIKeyNKLWHVQNQXZUPE-UHFFFAOYSA-N
XLogP2.94
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 9454767
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 46794872) is [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is NKLWHVQNQXZUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6/c20-15-9-12(23(27)28)7-8-13(15)18(25)22-16-4-2-1-3-14(16)19(26)29-10-17(24)21-11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,21,24)(H,22,25).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 417.81 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 46794872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).