1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole

C20H21ClN2O — CID 18878618

IUPAC1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole
SMILESCc1cc(OCCCn2c(C3CC3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C20H21ClN2O/c1-14-13-16(9-10-17(14)21)24-12-4-11-23-19-6-3-2-5-18(19)22-20(23)15-7-8-15/h2-3,5-6,9-10,13,15H,4,7-8,11-12H2,1H3
InChIKeyKQSQXLCQSLIIOD-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.34
Rot. Bonds6

About 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole

1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole (PubChem CID 18878618) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole
PubChem CID18878618
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole
SMILESCc1cc(OCCCn2c(C3CC3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C20H21ClN2O/c1-14-13-16(9-10-17(14)21)24-12-4-11-23-19-6-3-2-5-18(19)22-20(23)15-7-8-15/h2-3,5-6,9-10,13,15H,4,7-8,11-12H2,1H3
InChIKeyKQSQXLCQSLIIOD-UHFFFAOYSA-N
XLogP5.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.34
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

4-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 18878740
2-cyclopropyl-1-(3-phenoxypropyl)benzimidazole;hydrochloride
CID 16615456
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005802
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889198
2-cyclopropyl-1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazole
CID 16996717
2-cyclopropyl-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996713
2-cyclopropyl-1-(4-phenoxybutyl)benzimidazole
CID 18878621
2-cyclohexyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996621
1-[(2S)-2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92901877
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 16964836
1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole
CID 17000070

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole?
The IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole (CID 18878618) is 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole.
What is the SMILES notation for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole?
The canonical SMILES for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole is Cc1cc(OCCCn2c(C3CC3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole?
The InChIKey is KQSQXLCQSLIIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-14-13-16(9-10-17(14)21)24-12-4-11-23-19-6-3-2-5-18(19)22-20(23)15-7-8-15/h2-3,5-6,9-10,13,15H,4,7-8,11-12H2,1H3.
What are the key properties of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole?
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole has a molecular weight of 340.85 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole is sourced from PubChem (CID 18878618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).