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

C19H29N3 — CID 18885259

IUPAC2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
SMILESCCCCn1c(C(C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C19H29N3/c1-3-4-15-22-18-12-8-7-11-17(18)20-19(22)16(2)21-13-9-5-6-10-14-21/h7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3
InChIKeyHVMUKZLCNLSQKG-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.77
Rot. Bonds5

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

2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole (PubChem CID 18885259) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
PubChem CID18885259
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
SMILESCCCCn1c(C(C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C19H29N3/c1-3-4-15-22-18-12-8-7-11-17(18)20-19(22)16(2)21-13-9-5-6-10-14-21/h7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3
InChIKeyHVMUKZLCNLSQKG-UHFFFAOYSA-N
XLogP4.77
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264
2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18885329
3-[2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propanenitrile
CID 82311578
1-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
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
1-[2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]butan-2-amine
CID 82311441
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
2-[1-(azepan-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]benzimidazole
CID 18885276
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
3-[2-(1-morpholin-4-ylethyl)benzimidazol-1-yl]propan-1-amine
CID 82310821

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole?
The IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole (CID 18885259) is 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole.
What is the SMILES notation for 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole?
The canonical SMILES for 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole is CCCCn1c(C(C)N2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole?
The InChIKey is HVMUKZLCNLSQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3/c1-3-4-15-22-18-12-8-7-11-17(18)20-19(22)16(2)21-13-9-5-6-10-14-21/h7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3.
What are the key properties of 2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole?
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole has a molecular weight of 299.46 g/mol, XLogP of 4.77, 5 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-butylbenzimidazole is sourced from PubChem (CID 18885259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).