3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide

C13H15BrClN3O — CID 65346418

IUPAC3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H15BrClN3O/c1-16-13(19)5-7-18-11-8-9(14)2-3-10(11)17-12(18)4-6-15/h2-3,8H,4-7H2,1H3,(H,16,19)
InChIKeyPDLYOPDMJKXDJH-UHFFFAOYSA-N
MW344.64 g/mol
LogP2.72
Rot. Bonds5

About 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide

3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide (PubChem CID 65346418) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
PubChem CID65346418
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(CCCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H15BrClN3O/c1-16-13(19)5-7-18-11-8-9(14)2-3-10(11)17-12(18)4-6-15/h2-3,8H,4-7H2,1H3,(H,16,19)
InChIKeyPDLYOPDMJKXDJH-UHFFFAOYSA-N
XLogP2.72
TPSA46.92 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 ≤ 52.72
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

2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 65345086
6-bromo-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 65346156
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43661028
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
2-[2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346520
1-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346142
6-bromo-2-(2-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 65344662
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)benzimidazole
CID 114943389
6-bromo-2-(2-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 65345066
6-bromo-2-(2-chloroethyl)-1-(2-methylbutan-2-yl)benzimidazole
CID 65344548

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide (CID 65346418) is 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide is CNC(=O)CCn1c(CCCl)nc2ccc(Br)cc21.
What is the InChIKey of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is PDLYOPDMJKXDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-16-13(19)5-7-18-11-8-9(14)2-3-10(11)17-12(18)4-6-15/h2-3,8H,4-7H2,1H3,(H,16,19).
What are the key properties of 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide?
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 344.64 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 65346418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).