2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole

C26H34ClN3O — CID 18885679

IUPAC2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
SMILESClc1ccccc1OCCCCn1c(CCCN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C26H34ClN3O/c27-22-12-3-6-15-25(22)31-21-10-9-20-30-24-14-5-4-13-23(24)28-26(30)16-11-19-29-17-7-1-2-8-18-29/h3-6,12-15H,1-2,7-11,16-21H2
InChIKeyFFCOJATXQGOOIF-UHFFFAOYSA-N
MW440.03 g/mol
LogP6.36
Rot. Bonds10

About 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole

2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole (PubChem CID 18885679) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
PubChem CID18885679
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
SMILESClc1ccccc1OCCCCn1c(CCCN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C26H34ClN3O/c27-22-12-3-6-15-25(22)31-21-10-9-20-30-24-14-5-4-13-23(24)28-26(30)16-11-19-29-17-7-1-2-8-18-29/h3-6,12-15H,1-2,7-11,16-21H2
InChIKeyFFCOJATXQGOOIF-UHFFFAOYSA-N
XLogP6.36
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18885649
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethanol
CID 17027835
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 18888867
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
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-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole (CID 18885679) is 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole is Clc1ccccc1OCCCCn1c(CCCN2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole?
The InChIKey is FFCOJATXQGOOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O/c27-22-12-3-6-15-25(22)31-21-10-9-20-30-24-14-5-4-13-23(24)28-26(30)16-11-19-29-17-7-1-2-8-18-29/h3-6,12-15H,1-2,7-11,16-21H2.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole?
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole has a molecular weight of 440.03 g/mol, XLogP of 6.36, 10 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-[4-(2-chlorophenoxy)butyl]benzimidazole is sourced from PubChem (CID 18885679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).