3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide

C14H17BrClN3O — CID 106278745

IUPAC3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2cc(Br)ccc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C14H17BrClN3O/c1-8(16)12-18-10-6-9(15)4-5-11(10)19(12)7-14(2,3)13(17)20/h4-6,8H,7H2,1-3H3,(H2,17,20)
InChIKeyKLBMQNULBFBTFE-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.61
Rot. Bonds4

About 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide

3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide (PubChem CID 106278745) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
PubChem CID106278745
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2cc(Br)ccc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C14H17BrClN3O/c1-8(16)12-18-10-6-9(15)4-5-11(10)19(12)7-14(2,3)13(17)20/h4-6,8H,7H2,1-3H3,(H2,17,20)
InChIKeyKLBMQNULBFBTFE-UHFFFAOYSA-N
XLogP3.61
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.61
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-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278774
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764
5-bromo-2-(1-chloroethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294994
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43667469
N-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667677
3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-2,2-dimethylpropanamide
CID 106278723
5-bromo-2-(1-chloroethyl)-1-(2-cyclopentylethyl)benzimidazole
CID 63545211
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
5-bromo-2-(1-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 63544857
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide (CID 106278745) is 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide is CC(Cl)c1nc2cc(Br)ccc2n1CC(C)(C)C(N)=O.
What is the InChIKey of 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
The InChIKey is KLBMQNULBFBTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-8(16)12-18-10-6-9(15)4-5-11(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-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide?
3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide has a molecular weight of 358.67 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 106278745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).