2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole

C25H33N3O2 — CID 18885665

IUPAC2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
SMILESCOc1ccc(OCCn2c(CCCN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C25H33N3O2/c1-29-21-12-14-22(15-13-21)30-20-19-28-24-10-5-4-9-23(24)26-25(28)11-8-18-27-16-6-2-3-7-17-27/h4-5,9-10,12-15H,2-3,6-8,11,16-20H2,1H3
InChIKeyANQAJUFUNUVPKY-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.93
Rot. Bonds9

About 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole

2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole (PubChem CID 18885665) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
PubChem CID18885665
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
SMILESCOc1ccc(OCCn2c(CCCN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C25H33N3O2/c1-29-21-12-14-22(15-13-21)30-20-19-28-24-10-5-4-9-23(24)26-25(28)11-8-18-27-16-6-2-3-7-17-27/h4-5,9-10,12-15H,2-3,6-8,11,16-20H2,1H3
InChIKeyANQAJUFUNUVPKY-UHFFFAOYSA-N
XLogP4.93
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18885649
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 648297
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885599
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
CID 18885639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole (CID 18885665) is 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole is COc1ccc(OCCn2c(CCCN3CCCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole?
The InChIKey is ANQAJUFUNUVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-29-21-12-14-22(15-13-21)30-20-19-28-24-10-5-4-9-23(24)26-25(28)11-8-18-27-16-6-2-3-7-17-27/h4-5,9-10,12-15H,2-3,6-8,11,16-20H2,1H3.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole?
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole has a molecular weight of 407.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 18885665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).