4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile

C19H20N4O3 — CID 133458421

IUPAC4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCCNc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O3/c1-13-4-7-17(19(10-13)23(25)26)21-8-3-9-22-18-11-15(14(2)24)5-6-16(18)12-20/h4-7,10-11,21-22H,3,8-9H2,1-2H3
InChIKeyNLGKUYOKFYAUGE-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.89
Rot. Bonds8

About 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile

4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile (PubChem CID 133458421) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile
PubChem CID133458421
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCCNc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O3/c1-13-4-7-17(19(10-13)23(25)26)21-8-3-9-22-18-11-15(14(2)24)5-6-16(18)12-20/h4-7,10-11,21-22H,3,8-9H2,1-2H3
InChIKeyNLGKUYOKFYAUGE-UHFFFAOYSA-N
XLogP3.89
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile 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

1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119332475
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile (CID 133458421) is 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCCNc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile?
The InChIKey is NLGKUYOKFYAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-13-4-7-17(19(10-13)23(25)26)21-8-3-9-22-18-11-15(14(2)24)5-6-16(18)12-20/h4-7,10-11,21-22H,3,8-9H2,1-2H3.
What are the key properties of 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile?
4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile is sourced from PubChem (CID 133458421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).