1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone

C18H18N4O3 — CID 133480344

IUPAC1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCc2nc3cc(C)ccc3n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3/c1-11-4-7-16-15(8-11)20-18(21(16)3)10-19-14-6-5-13(12(2)23)9-17(14)22(24)25/h4-9,19H,10H2,1-3H3
InChIKeyQJXQAFLKAPSNQN-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.60
Rot. Bonds5

About 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone

1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone (PubChem CID 133480344) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone
PubChem CID133480344
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCc2nc3cc(C)ccc3n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3/c1-11-4-7-16-15(8-11)20-18(21(16)3)10-19-14-6-5-13(12(2)23)9-17(14)22(24)25/h4-9,19H,10H2,1-3H3
InChIKeyQJXQAFLKAPSNQN-UHFFFAOYSA-N
XLogP3.60
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone 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

N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 133480324
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]phenol
CID 60833755
1-(1,5-dimethylbenzimidazol-2-yl)-N-methylmethanamine
CID 60785141
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline
CID 133367353
4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile
CID 133458421
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone (CID 133480344) is 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCc2nc3cc(C)ccc3n2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone?
The InChIKey is QJXQAFLKAPSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-4-7-16-15(8-11)20-18(21(16)3)10-19-14-6-5-13(12(2)23)9-17(14)22(24)25/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone?
1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone has a molecular weight of 338.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133480344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).