3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide

C14H18ClN3O — CID 114041868

IUPAC3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide
SMILESCc1cccc2c1nc(CCCl)n2C(C)CC(N)=O
InChIInChI=1S/C14H18ClN3O/c1-9-4-3-5-11-14(9)17-13(6-7-15)18(11)10(2)8-12(16)19/h3-5,10H,6-8H2,1-2H3,(H2,16,19)
InChIKeyLXHOMPUQNCCHAW-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide

3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide (PubChem CID 114041868) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide
PubChem CID114041868
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide
SMILESCc1cccc2c1nc(CCCl)n2C(C)CC(N)=O
InChIInChI=1S/C14H18ClN3O/c1-9-4-3-5-11-14(9)17-13(6-7-15)18(11)10(2)8-12(16)19/h3-5,10H,6-8H2,1-2H3,(H2,16,19)
InChIKeyLXHOMPUQNCCHAW-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

5-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]pentanamide
CID 106240467
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]-3-methylbutanamide
CID 106346422
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
2-(2-chloroethyl)-4-methyl-1-(3-methylsulfinylpropyl)benzimidazole
CID 114041859
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684
1,4-dimethyl-2-(3-methylbutyl)benzimidazole
CID 22734749
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
CID 113393109

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide?
The IUPAC name of 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide (CID 114041868) is 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide.
What is the SMILES notation for 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide?
The canonical SMILES for 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide is Cc1cccc2c1nc(CCCl)n2C(C)CC(N)=O.
What is the InChIKey of 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide?
The InChIKey is LXHOMPUQNCCHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-4-3-5-11-14(9)17-13(6-7-15)18(11)10(2)8-12(16)19/h3-5,10H,6-8H2,1-2H3,(H2,16,19).
What are the key properties of 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide?
3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide has a molecular weight of 279.77 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]butanamide is sourced from PubChem (CID 114041868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).