3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide

C19H21N3O4 — CID 51151547

IUPAC3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(C)C)c1
InChIInChI=1S/C19H21N3O4/c1-12(2)14-6-4-8-16(10-14)21-18(23)13(3)20-19(24)15-7-5-9-17(11-15)22(25)26/h4-13H,1-3H3,(H,20,24)(H,21,23)
InChIKeyAAESFQSAFVCCKS-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.48
Rot. Bonds6

About 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide

3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide (PubChem CID 51151547) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
PubChem CID51151547
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(C)C)c1
InChIInChI=1S/C19H21N3O4/c1-12(2)14-6-4-8-16(10-14)21-18(23)13(3)20-19(24)15-7-5-9-17(11-15)22(25)26/h4-13H,1-3H3,(H,20,24)(H,21,23)
InChIKeyAAESFQSAFVCCKS-UHFFFAOYSA-N
XLogP3.48
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.48
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'}

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Related Compounds

N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
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-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide (CID 51151547) is 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C(C)C)c1.
What is the InChIKey of 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide?
The InChIKey is AAESFQSAFVCCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12(2)14-6-4-8-16(10-14)21-18(23)13(3)20-19(24)15-7-5-9-17(11-15)22(25)26/h4-13H,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide?
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide has a molecular weight of 355.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide is sourced from PubChem (CID 51151547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).