2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole

C15H21ClN2O — CID 115552740

IUPAC2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
SMILESCCOCCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C15H21ClN2O/c1-3-19-11-5-10-18-14(8-9-16)17-13-7-4-6-12(2)15(13)18/h4,6-7H,3,5,8-11H2,1-2H3
InChIKeySOFLRKARDRBTFK-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.55
Rot. Bonds7

About 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole

2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole (PubChem CID 115552740) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
PubChem CID115552740
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
SMILESCCOCCCn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C15H21ClN2O/c1-3-19-11-5-10-18-14(8-9-16)17-13-7-4-6-12(2)15(13)18/h4,6-7H,3,5,8-11H2,1-2H3
InChIKeySOFLRKARDRBTFK-UHFFFAOYSA-N
XLogP3.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488
2-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
4-[2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106036973
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole (CID 115552740) is 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole is CCOCCCn1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole?
The InChIKey is SOFLRKARDRBTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-3-19-11-5-10-18-14(8-9-16)17-13-7-4-6-12(2)15(13)18/h4,6-7H,3,5,8-11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole?
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole has a molecular weight of 280.80 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole is sourced from PubChem (CID 115552740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).