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

C25H33N3O2 — CID 18885411

IUPAC2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
SMILESCOc1ccccc1OCCCCn1c(CN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C25H33N3O2/c1-29-23-14-6-7-15-24(23)30-19-11-10-18-28-22-13-5-4-12-21(22)26-25(28)20-27-16-8-2-3-9-17-27/h4-7,12-15H,2-3,8-11,16-20H2,1H3
InChIKeyODUCHXIIJSAALB-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.28
Rot. Bonds9

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

2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole (PubChem CID 18885411) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
PubChem CID18885411
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
SMILESCOc1ccccc1OCCCCn1c(CN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C25H33N3O2/c1-29-23-14-6-7-15-24(23)30-19-11-10-18-28-22-13-5-4-12-21(22)26-25(28)20-27-16-8-2-3-9-17-27/h4-7,12-15H,2-3,8-11,16-20H2,1H3
InChIKeyODUCHXIIJSAALB-UHFFFAOYSA-N
XLogP5.28
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.28
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

1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
N-[2-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
CID 18888795
2-[(2-methoxyphenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997524
N-[3-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 18888880
1-[4-(2-methoxyphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996559
4-[[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]morpholine
CID 18885145
4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
CID 50744797
2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18885649
N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972304

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole (CID 18885411) is 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole is COc1ccccc1OCCCCn1c(CN2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole?
The InChIKey is ODUCHXIIJSAALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-29-23-14-6-7-15-24(23)30-19-11-10-18-28-22-13-5-4-12-21(22)26-25(28)20-27-16-8-2-3-9-17-27/h4-7,12-15H,2-3,8-11,16-20H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole?
2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole has a molecular weight of 407.56 g/mol, XLogP of 5.28, 9 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-[4-(2-methoxyphenoxy)butyl]benzimidazole is sourced from PubChem (CID 18885411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).