2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole

C24H31N3 — CID 18885373

IUPAC2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
SMILESCC(C)c1ccc(Cn2c(CN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3/c1-19(2)21-13-11-20(12-14-21)17-27-23-10-6-5-9-22(23)25-24(27)18-26-15-7-3-4-8-16-26/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3
InChIKeyYSMZWJNAZXMPEE-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.58
Rot. Bonds5

About 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole

2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole (PubChem CID 18885373) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
PubChem CID18885373
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
SMILESCC(C)c1ccc(Cn2c(CN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3/c1-19(2)21-13-11-20(12-14-21)17-27-23-10-6-5-9-22(23)25-24(27)18-26-15-7-3-4-8-16-26/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3
InChIKeyYSMZWJNAZXMPEE-UHFFFAOYSA-N
XLogP5.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90664622
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 87065826
2-methyl-3-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]propanenitrile
CID 82311077
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240
1-[(4-chlorophenyl)methyl]-2-[dideuterio(pyrrolidin-1-yl)methyl]benzimidazole
CID 46940214
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole (CID 18885373) is 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole is CC(C)c1ccc(Cn2c(CN3CCCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole?
The InChIKey is YSMZWJNAZXMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-19(2)21-13-11-20(12-14-21)17-27-23-10-6-5-9-22(23)25-24(27)18-26-15-7-3-4-8-16-26/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole?
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole has a molecular weight of 361.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole is sourced from PubChem (CID 18885373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).