2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole

C25H33N3O — CID 18885649

IUPAC2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
SMILESCc1ccccc1OCCn1c(CCCN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C25H33N3O/c1-21-11-4-7-14-24(21)29-20-19-28-23-13-6-5-12-22(23)26-25(28)15-10-18-27-16-8-2-3-9-17-27/h4-7,11-14H,2-3,8-10,15-20H2,1H3
InChIKeySNCFOCJBGDOFFZ-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.23
Rot. Bonds8

About 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole

2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole (PubChem CID 18885649) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
PubChem CID18885649
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
SMILESCc1ccccc1OCCn1c(CCCN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C25H33N3O/c1-21-11-4-7-14-24(21)29-20-19-28-23-13-6-5-12-22(23)26-25(28)15-10-18-27-16-8-2-3-9-17-27/h4-7,11-14H,2-3,8-10,15-20H2,1H3
InChIKeySNCFOCJBGDOFFZ-UHFFFAOYSA-N
XLogP5.23
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
N-[3-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981657
1-[2-(2-methylphenoxy)ethyl]-2-[(2-methylphenyl)methyl]benzimidazole
CID 16996113
2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
CID 18885639
N-[3-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]propanamide
CID 16980702
ethenyl-[2-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]azanium
CID 7574612
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole (CID 18885649) is 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole is Cc1ccccc1OCCn1c(CCCN2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
The InChIKey is SNCFOCJBGDOFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-21-11-4-7-14-24(21)29-20-19-28-23-13-6-5-12-22(23)26-25(28)15-10-18-27-16-8-2-3-9-17-27/h4-7,11-14H,2-3,8-10,15-20H2,1H3.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole has a molecular weight of 391.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 18885649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).