3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide

C15H17ClN4O — CID 106278756

IUPAC3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2c(C#N)cccc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C15H17ClN4O/c1-9(16)13-19-12-10(7-17)5-4-6-11(12)20(13)8-15(2,3)14(18)21/h4-6,9H,8H2,1-3H3,(H2,18,21)
InChIKeyQXXYKKRBQCDMOY-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.72
Rot. Bonds4

About 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide

3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide (PubChem CID 106278756) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
PubChem CID106278756
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2c(C#N)cccc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C15H17ClN4O/c1-9(16)13-19-12-10(7-17)5-4-6-11(12)20(13)8-15(2,3)14(18)21/h4-6,9H,8H2,1-3H3,(H2,18,21)
InChIKeyQXXYKKRBQCDMOY-UHFFFAOYSA-N
XLogP2.72
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide 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-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278774
3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278745
2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719835
2-(1-chloroethyl)-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzimidazole-4-carbonitrile
CID 106382655
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719392

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide (CID 106278756) is 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide is CC(Cl)c1nc2c(C#N)cccc2n1CC(C)(C)C(N)=O.
What is the InChIKey of 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide?
The InChIKey is QXXYKKRBQCDMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9(16)13-19-12-10(7-17)5-4-6-11(12)20(13)8-15(2,3)14(18)21/h4-6,9H,8H2,1-3H3,(H2,18,21).
What are the key properties of 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide?
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide has a molecular weight of 304.78 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 106278756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).