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

C26H35N3O — CID 18885329

IUPAC2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
SMILESCCc1ccc(OCCCn2c(C(C)N3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C26H35N3O/c1-3-22-13-15-23(16-14-22)30-20-10-19-29-25-12-7-6-11-24(25)27-26(29)21(2)28-17-8-4-5-9-18-28/h6-7,11-16,21H,3-5,8-10,17-20H2,1-2H3
InChIKeyTZWHQGJLHFPLEC-UHFFFAOYSA-N
MW405.59 g/mol
LogP6.00
Rot. Bonds8

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

2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole (PubChem CID 18885329) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
PubChem CID18885329
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
SMILESCCc1ccc(OCCCn2c(C(C)N3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C26H35N3O/c1-3-22-13-15-23(16-14-22)30-20-10-19-29-25-12-7-6-11-24(25)27-26(29)21(2)28-17-8-4-5-9-18-28/h6-7,11-16,21H,3-5,8-10,17-20H2,1-2H3
InChIKeyTZWHQGJLHFPLEC-UHFFFAOYSA-N
XLogP6.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.00
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

1-[4-(4-ethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885099
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
1-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264
1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propan-1-ol
CID 6491547
1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 17027818
1-[2-(3-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 96571175
1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 16995352
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole (CID 18885329) is 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole is CCc1ccc(OCCCn2c(C(C)N3CCCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
The InChIKey is TZWHQGJLHFPLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-3-22-13-15-23(16-14-22)30-20-10-19-29-25-12-7-6-11-24(25)27-26(29)21(2)28-17-8-4-5-9-18-28/h6-7,11-16,21H,3-5,8-10,17-20H2,1-2H3.
What are the key properties of 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole has a molecular weight of 405.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18885329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).