3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide

C14H17Cl2N3O — CID 106278774

IUPAC3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2ccc(Cl)cc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C14H17Cl2N3O/c1-8(15)12-18-10-5-4-9(16)6-11(10)19(12)7-14(2,3)13(17)20/h4-6,8H,7H2,1-3H3,(H2,17,20)
InChIKeyMLCQOIZREUPYQT-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.50
Rot. Bonds4

About 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide

3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide (PubChem CID 106278774) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
PubChem CID106278774
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2ccc(Cl)cc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C14H17Cl2N3O/c1-8(15)12-18-10-5-4-9(16)6-11(10)19(12)7-14(2,3)13(17)20/h4-6,8H,7H2,1-3H3,(H2,17,20)
InChIKeyMLCQOIZREUPYQT-UHFFFAOYSA-N
XLogP3.50
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764
3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278745
3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-2,2-dimethylpropanamide
CID 106278723
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115470996
6-chloro-2-(1-chloroethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113316345
6-chloro-2-(1-chloroethyl)-1-(2-methylsulfanylethyl)benzimidazole
CID 115471567
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
6-chloro-2-(1-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 115470773
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide (CID 106278774) is 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide is CC(Cl)c1nc2ccc(Cl)cc2n1CC(C)(C)C(N)=O.
What is the InChIKey of 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
The InChIKey is MLCQOIZREUPYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-8(15)12-18-10-5-4-9(16)6-11(10)19(12)7-14(2,3)13(17)20/h4-6,8H,7H2,1-3H3,(H2,17,20).
What are the key properties of 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide has a molecular weight of 314.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 106278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).