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

C14H18ClN3O — CID 60863978

IUPAC4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCCC(N)=O
InChIInChI=1S/C14H18ClN3O/c1-9-5-6-12-11(8-9)17-14(10(2)15)18(12)7-3-4-13(16)19/h5-6,8,10H,3-4,7H2,1-2H3,(H2,16,19)
InChIKeyGTFYKHRTDKPOOS-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.91
Rot. Bonds5

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

4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide (PubChem CID 60863978) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
PubChem CID60863978
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCCC(N)=O
InChIInChI=1S/C14H18ClN3O/c1-9-5-6-12-11(8-9)17-14(10(2)15)18(12)7-3-4-13(16)19/h5-6,8,10H,3-4,7H2,1-2H3,(H2,16,19)
InChIKeyGTFYKHRTDKPOOS-UHFFFAOYSA-N
XLogP2.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.91
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-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379
2-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491
5-(2-amino-5-methylbenzimidazol-1-yl)pentanamide
CID 106239939
4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333004
4-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]butanamide
CID 55091707
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63958886
N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667671
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
CID 113479126

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide?
The IUPAC name of 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide (CID 60863978) is 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide.
What is the SMILES notation for 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide?
The canonical SMILES for 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide is Cc1ccc2c(c1)nc(C(C)Cl)n2CCCC(N)=O.
What is the InChIKey of 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide?
The InChIKey is GTFYKHRTDKPOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-5-6-12-11(8-9)17-14(10(2)15)18(12)7-3-4-13(16)19/h5-6,8,10H,3-4,7H2,1-2H3,(H2,16,19).
What are the key properties of 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide?
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide has a molecular weight of 279.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide is sourced from PubChem (CID 60863978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).