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

C24H31N3O2 — CID 18885338

IUPAC2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
SMILESCOc1ccc(OCCCn2c(CN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3O2/c1-28-20-11-13-21(14-12-20)29-18-8-17-27-23-10-5-4-9-22(23)25-24(27)19-26-15-6-2-3-7-16-26/h4-5,9-14H,2-3,6-8,15-19H2,1H3
InChIKeyNCJQJLHBVWPCLA-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.89
Rot. Bonds8

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

2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole (PubChem CID 18885338) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
PubChem CID18885338
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
SMILESCOc1ccc(OCCCn2c(CN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3O2/c1-28-20-11-13-21(14-12-20)29-18-8-17-27-23-10-5-4-9-22(23)25-24(27)19-26-15-6-2-3-7-16-26/h4-5,9-14H,2-3,6-8,15-19H2,1H3
InChIKeyNCJQJLHBVWPCLA-UHFFFAOYSA-N
XLogP4.89
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 18885411
1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
1-[3-(4-methoxyphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996549
N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 23609980
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
2-(methoxymethyl)-1-[3-(4-methylphenoxy)propyl]benzimidazole;hydrochloride
CID 44654062
2-ethyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996440

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole (CID 18885338) is 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole is COc1ccc(OCCCn2c(CN3CCCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
The InChIKey is NCJQJLHBVWPCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-28-20-11-13-21(14-12-20)29-18-8-17-27-23-10-5-4-9-22(23)25-24(27)19-26-15-6-2-3-7-16-26/h4-5,9-14H,2-3,6-8,15-19H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole has a molecular weight of 393.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18885338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).