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

C25H32ClN3O — CID 18885663

IUPAC2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
SMILESCc1cc(OCCn2c(CCCN3CCCCCC3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H32ClN3O/c1-20-19-21(12-13-22(20)26)30-18-17-29-24-10-5-4-9-23(24)27-25(29)11-8-16-28-14-6-2-3-7-15-28/h4-5,9-10,12-13,19H,2-3,6-8,11,14-18H2,1H3
InChIKeyLLETUGGQKRBJJM-UHFFFAOYSA-N
MW426.00 g/mol
LogP5.89
Rot. Bonds8

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

2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole (PubChem CID 18885663) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
PubChem CID18885663
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
SMILESCc1cc(OCCn2c(CCCN3CCCCCC3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H32ClN3O/c1-20-19-21(12-13-22(20)26)30-18-17-29-24-10-5-4-9-23(24)27-25(29)11-8-16-28-14-6-2-3-7-15-28/h4-5,9-10,12-13,19H,2-3,6-8,11,14-18H2,1H3
InChIKeyLLETUGGQKRBJJM-UHFFFAOYSA-N
XLogP5.89
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine
CID 18885507
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
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
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999253
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
1-[4-(4-chloro-3-methylphenoxy)butyl]-2-[(2-chlorophenyl)methyl]benzimidazole
CID 16995771
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982406
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988847
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole (CID 18885663) is 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole is Cc1cc(OCCn2c(CCCN3CCCCCC3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole?
The InChIKey is LLETUGGQKRBJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-20-19-21(12-13-22(20)26)30-18-17-29-24-10-5-4-9-23(24)27-25(29)11-8-16-28-14-6-2-3-7-15-28/h4-5,9-10,12-13,19H,2-3,6-8,11,14-18H2,1H3.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole?
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole has a molecular weight of 426.00 g/mol, XLogP of 5.89, 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-(4-chloro-3-methylphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 18885663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).