2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide

C19H17N3O4 — CID 54590279

IUPAC2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide
SMILESCC(=O)C(C(=O)Nc1ccccc1C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H17N3O4/c1-13(23)18(16(12-22(25)26)14-7-3-2-4-8-14)19(24)21-17-10-6-5-9-15(17)11-20/h2-10,16,18H,12H2,1H3,(H,21,24)
InChIKeyRNCZXCQYHRWTNO-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.76
Rot. Bonds7

About 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide

2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide (PubChem CID 54590279) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide.

Molecular Properties

Compound Name2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide
PubChem CID54590279
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide
SMILESCC(=O)C(C(=O)Nc1ccccc1C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H17N3O4/c1-13(23)18(16(12-22(25)26)14-7-3-2-4-8-14)19(24)21-17-10-6-5-9-15(17)11-20/h2-10,16,18H,12H2,1H3,(H,21,24)
InChIKeyRNCZXCQYHRWTNO-UHFFFAOYSA-N
XLogP2.76
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide 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

2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
CID 54590276
N-(2-cyanophenyl)-2-(4-nitrophenyl)propanamide
CID 2944727
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
3-[acetyl(1-phenylethyl)amino]-N-(2-cyanophenyl)propanamide
CID 113119056
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
2-(benzenesulfinyl)-N-(2-cyanophenyl)propanamide
CID 64690239
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
N-(2-cyanophenyl)-2-ethylsulfinylpropanamide
CID 64691502
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
(2R)-2-amino-N-(2-cyanophenyl)-4-methylpentanamide
CID 104902583

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide?
The IUPAC name of 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide (CID 54590279) is 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide.
What is the SMILES notation for 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide?
The canonical SMILES for 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide is CC(=O)C(C(=O)Nc1ccccc1C#N)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide?
The InChIKey is RNCZXCQYHRWTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13(23)18(16(12-22(25)26)14-7-3-2-4-8-14)19(24)21-17-10-6-5-9-15(17)11-20/h2-10,16,18H,12H2,1H3,(H,21,24).
What are the key properties of 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide?
2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide has a molecular weight of 351.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide is sourced from PubChem (CID 54590279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).