5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole

C19H21ClN2O — CID 46308726

IUPAC5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole
SMILESCCOCCCn1c(-c2cccc(C)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C19H21ClN2O/c1-3-23-11-5-10-22-18-9-8-16(20)13-17(18)21-19(22)15-7-4-6-14(2)12-15/h4,6-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyPGBQNOHZECZTAU-UHFFFAOYSA-N
MW328.84 g/mol
LogP5.09
Rot. Bonds6

About 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole

5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole (PubChem CID 46308726) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole
PubChem CID46308726
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole
SMILESCCOCCCn1c(-c2cccc(C)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C19H21ClN2O/c1-3-23-11-5-10-22-18-9-8-16(20)13-17(18)21-19(22)15-7-4-6-14(2)12-15/h4,6-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyPGBQNOHZECZTAU-UHFFFAOYSA-N
XLogP5.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-1-(3-ethoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308773
3-[6-chloro-2-(3-methylphenyl)benzimidazol-1-yl]propan-1-ol
CID 46308458
5-chloro-1-(3-ethoxypropyl)-2-[(2-methylphenoxy)methyl]benzimidazole
CID 46308742
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000870
3-(1-butyl-5-methylbenzimidazol-2-yl)aniline
CID 82333006
2-(3-chlorophenyl)-1-[3-(2-methylphenoxy)propyl]benzimidazole
CID 17002021
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
2-[2-[5,6-dimethyl-2-(3-methylphenyl)benzimidazol-1-yl]ethoxy]ethanamine
CID 82145196
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
5-chloro-2-[(2,4-dimethylphenoxy)methyl]-1-(2-ethoxyethyl)benzimidazole
CID 46309290

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole?
The IUPAC name of 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole (CID 46308726) is 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole.
What is the SMILES notation for 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole?
The canonical SMILES for 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole is CCOCCCn1c(-c2cccc(C)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole?
The InChIKey is PGBQNOHZECZTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-3-23-11-5-10-22-18-9-8-16(20)13-17(18)21-19(22)15-7-4-6-14(2)12-15/h4,6-9,12-13H,3,5,10-11H2,1-2H3.
What are the key properties of 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole?
5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole has a molecular weight of 328.84 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-ethoxypropyl)-2-(3-methylphenyl)benzimidazole is sourced from PubChem (CID 46308726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).