4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide

C13H15BrClN3O — CID 60863620

IUPAC4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
SMILESCC(Cl)c1nc2cc(Br)ccc2n1CCCC(N)=O
InChIInChI=1S/C13H15BrClN3O/c1-8(15)13-17-10-7-9(14)4-5-11(10)18(13)6-2-3-12(16)19/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19)
InChIKeyFRASTUWNQPVVET-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.36
Rot. Bonds5

About 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide

4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide (PubChem CID 60863620) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide.

Molecular Properties

Compound Name4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
PubChem CID60863620
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
SMILESCC(Cl)c1nc2cc(Br)ccc2n1CCCC(N)=O
InChIInChI=1S/C13H15BrClN3O/c1-8(15)13-17-10-7-9(14)4-5-11(10)18(13)6-2-3-12(16)19/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19)
InChIKeyFRASTUWNQPVVET-UHFFFAOYSA-N
XLogP3.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.36
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

4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379
3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278745
N-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667677
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43667469
4-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]butanamide
CID 55091707
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
5-bromo-2-(1-chloroethyl)-1-(2-cyclopentylethyl)benzimidazole
CID 63545211
3-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420206

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide?
The IUPAC name of 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide (CID 60863620) is 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide.
What is the SMILES notation for 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide?
The canonical SMILES for 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide is CC(Cl)c1nc2cc(Br)ccc2n1CCCC(N)=O.
What is the InChIKey of 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide?
The InChIKey is FRASTUWNQPVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-8(15)13-17-10-7-9(14)4-5-11(10)18(13)6-2-3-12(16)19/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19).
What are the key properties of 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide?
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide has a molecular weight of 344.64 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide is sourced from PubChem (CID 60863620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).