2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole

C21H24ClN3 — CID 18885363

IUPAC2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
SMILESClc1ccccc1Cn1c(CN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C21H24ClN3/c22-18-10-4-3-9-17(18)15-25-20-12-6-5-11-19(20)23-21(25)16-24-13-7-1-2-8-14-24/h3-6,9-12H,1-2,7-8,13-16H2
InChIKeyBXTRSYNOVIBNBD-UHFFFAOYSA-N
MW353.90 g/mol
LogP5.11
Rot. Bonds4

About 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole

2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole (PubChem CID 18885363) has the molecular formula C21H24ClN3 and a molecular weight of 353.90 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
PubChem CID18885363
Molecular FormulaC21H24ClN3
Molecular Weight353.90 g/mol
Exact Mass353.17
IUPAC Name2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
SMILESClc1ccccc1Cn1c(CN2CCCCCC2)nc2ccccc21
InChIInChI=1S/C21H24ClN3/c22-18-10-4-3-9-17(18)15-25-20-12-6-5-11-19(20)23-21(25)16-24-13-7-1-2-8-14-24/h3-6,9-12H,1-2,7-8,13-16H2
InChIKeyBXTRSYNOVIBNBD-UHFFFAOYSA-N
XLogP5.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.90
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90664622
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 6494343
1-[(2-chlorophenyl)methyl]-2-(methoxymethyl)benzimidazole
CID 962448
2-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]acetonitrile
CID 82311144
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
4-[[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 6494342

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole (CID 18885363) is 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole is Clc1ccccc1Cn1c(CN2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole?
The InChIKey is BXTRSYNOVIBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3/c22-18-10-4-3-9-17(18)15-25-20-12-6-5-11-19(20)23-21(25)16-24-13-7-1-2-8-14-24/h3-6,9-12H,1-2,7-8,13-16H2.
What are the key properties of 2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole?
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole has a molecular weight of 353.90 g/mol, XLogP of 5.11, 4 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-[(2-chlorophenyl)methyl]benzimidazole is sourced from PubChem (CID 18885363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).