3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide

C14H19N3O4 — CID 119052262

IUPAC3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1NCCC(=O)NC(C)C
InChIInChI=1S/C14H19N3O4/c1-9(2)16-14(19)6-7-15-13-5-4-11(17(20)21)8-12(13)10(3)18/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,19)
InChIKeyZVHWVXNTYYHULT-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.12
Rot. Bonds7

About 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide

3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide (PubChem CID 119052262) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
PubChem CID119052262
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1NCCC(=O)NC(C)C
InChIInChI=1S/C14H19N3O4/c1-9(2)16-14(19)6-7-15-13-5-4-11(17(20)21)8-12(13)10(3)18/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,19)
InChIKeyZVHWVXNTYYHULT-UHFFFAOYSA-N
XLogP2.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577625
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
N-methyl-5-nitro-N-propan-2-yl-2-(propylamino)benzamide
CID 62166351

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide (CID 119052262) is 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide is CC(=O)c1cc([N+](=O)[O-])ccc1NCCC(=O)NC(C)C.
What is the InChIKey of 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide?
The InChIKey is ZVHWVXNTYYHULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(2)16-14(19)6-7-15-13-5-4-11(17(20)21)8-12(13)10(3)18/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,19).
What are the key properties of 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide?
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide has a molecular weight of 293.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 119052262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).