2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole

C21H33N3 — CID 18885264

IUPAC2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
SMILESCCCCCCn1c(C(C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C21H33N3/c1-3-4-5-12-17-24-20-14-9-8-13-19(20)22-21(24)18(2)23-15-10-6-7-11-16-23/h8-9,13-14,18H,3-7,10-12,15-17H2,1-2H3
InChIKeyBLPNOCRVZBRDJZ-UHFFFAOYSA-N
MW327.52 g/mol
LogP5.55
Rot. Bonds7

About 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole

2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole (PubChem CID 18885264) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
PubChem CID18885264
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
SMILESCCCCCCn1c(C(C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C21H33N3/c1-3-4-5-12-17-24-20-14-9-8-13-19(20)22-21(24)18(2)23-15-10-6-7-11-16-23/h8-9,13-14,18H,3-7,10-12,15-17H2,1-2H3
InChIKeyBLPNOCRVZBRDJZ-UHFFFAOYSA-N
XLogP5.55
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
1-(1-nonylbenzimidazol-2-yl)ethanamine
CID 82024716
3-[2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propanenitrile
CID 82311578
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
1-[4-(4-ethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885099
2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18885329
1-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
2-benzhydryl-1-hexadecylbenzimidazole
CID 16987201
1-[2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]butan-2-amine
CID 82311441
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088
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-hexylbenzimidazole?
The IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole (CID 18885264) is 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole.
What is the SMILES notation for 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole?
The canonical SMILES for 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole is CCCCCCn1c(C(C)N2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole?
The InChIKey is BLPNOCRVZBRDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-3-4-5-12-17-24-20-14-9-8-13-19(20)22-21(24)18(2)23-15-10-6-7-11-16-23/h8-9,13-14,18H,3-7,10-12,15-17H2,1-2H3.
What are the key properties of 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole?
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole has a molecular weight of 327.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole is sourced from PubChem (CID 18885264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).