N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide

C17H17N3O4 — CID 51194826

IUPACN-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)Nc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O4/c1-12(18-17(22)13-6-3-2-4-7-13)10-16(21)19-14-8-5-9-15(11-14)20(23)24/h2-9,11-12H,10H2,1H3,(H,18,22)(H,19,21)
InChIKeyGFGXCOCDANZHEP-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.74
Rot. Bonds6

About N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide

N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide (PubChem CID 51194826) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
PubChem CID51194826
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)Nc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O4/c1-12(18-17(22)13-6-3-2-4-7-13)10-16(21)19-14-8-5-9-15(11-14)20(23)24/h2-9,11-12H,10H2,1H3,(H,18,22)(H,19,21)
InChIKeyGFGXCOCDANZHEP-UHFFFAOYSA-N
XLogP2.74
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.74
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

3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
N-[4-(3-methoxyanilino)-4-oxobutan-2-yl]benzamide
CID 51194801
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
ethyl 3-(3-benzamidobutanoylamino)benzoate
CID 46612606
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
(5R)-5-benzoyl-N-(3-nitrophenyl)-4-oxoheptanamide
CID 124632144
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide (CID 51194826) is N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide is CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide?
The InChIKey is GFGXCOCDANZHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12(18-17(22)13-6-3-2-4-7-13)10-16(21)19-14-8-5-9-15(11-14)20(23)24/h2-9,11-12H,10H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide?
N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide has a molecular weight of 327.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51194826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).