5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole

C20H23ClN4 — CID 112841565

IUPAC5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole
SMILESCn1c(CN2CCCCCC2c2ccncc2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H23ClN4/c1-24-19-7-6-16(21)13-17(19)23-20(24)14-25-12-4-2-3-5-18(25)15-8-10-22-11-9-15/h6-11,13,18H,2-5,12,14H2,1H3
InChIKeyKJEPHUKWTMXPFT-UHFFFAOYSA-N
MW354.89 g/mol
LogP4.74
Rot. Bonds3

About 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole

5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole (PubChem CID 112841565) has the molecular formula C20H23ClN4 and a molecular weight of 354.89 g/mol. Its IUPAC name is 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole
PubChem CID112841565
Molecular FormulaC20H23ClN4
Molecular Weight354.89 g/mol
Exact Mass354.16
IUPAC Name5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole
SMILESCn1c(CN2CCCCCC2c2ccncc2)nc2cc(Cl)ccc21
InChIInChI=1S/C20H23ClN4/c1-24-19-7-6-16(21)13-17(19)23-20(24)14-25-12-4-2-3-5-18(25)15-8-10-22-11-9-15/h6-11,13,18H,2-5,12,14H2,1H3
InChIKeyKJEPHUKWTMXPFT-UHFFFAOYSA-N
XLogP4.74
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.89
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2,4-oxadiazole
CID 97008764
[(2R)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 110921376
4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]morpholine
CID 851996
methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124815127
1-[(2-methylphenyl)methyl]-2-pyridin-4-ylazepane
CID 112826237
1-[(2-fluorophenyl)methyl]-2-pyridin-4-ylazepane
CID 112826234
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014
5-chloro-1-methyl-2-(2-piperidin-2-ylethyl)benzimidazole
CID 62217192
1-methyl-2-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzimidazole
CID 124943222
6-chloro-1-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzimidazole;hydrochloride
CID 120768325
(2S)-2-(4-chlorophenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]azepane
CID 92878029

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole?
The IUPAC name of 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole (CID 112841565) is 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole is Cn1c(CN2CCCCCC2c2ccncc2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole?
The InChIKey is KJEPHUKWTMXPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4/c1-24-19-7-6-16(21)13-17(19)23-20(24)14-25-12-4-2-3-5-18(25)15-8-10-22-11-9-15/h6-11,13,18H,2-5,12,14H2,1H3.
What are the key properties of 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole?
5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole has a molecular weight of 354.89 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-2-[(2-pyridin-4-ylazepan-1-yl)methyl]benzimidazole is sourced from PubChem (CID 112841565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).