3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide

C17H17N3O4 — CID 9040600

IUPAC3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-11-5-3-6-13(9-11)17(22)18-12(2)16(21)19-14-7-4-8-15(10-14)20(23)24/h3-10,12H,1-2H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyODIYIKTWJSGBDS-LBPRGKRZSA-N
MW327.34 g/mol
LogP2.66
Rot. Bonds5

About 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide

3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 9040600) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
PubChem CID9040600
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-11-5-3-6-13(9-11)17(22)18-12(2)16(21)19-14-7-4-8-15(10-14)20(23)24/h3-10,12H,1-2H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyODIYIKTWJSGBDS-LBPRGKRZSA-N
XLogP2.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide 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

N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
3-fluoro-N-[1-(3-methylanilino)-1-oxopropan-2-yl]benzamide
CID 46747357
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide (CID 9040600) is 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide is Cc1cccc(C(=O)N[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is ODIYIKTWJSGBDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-5-3-6-13(9-11)17(22)18-12(2)16(21)19-14-7-4-8-15(10-14)20(23)24/h3-10,12H,1-2H3,(H,18,22)(H,19,21)/t12-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide?
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 327.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 9040600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).