2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone

C23H26ClN3O2 — CID 108756963

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2nc(C3CCN(C(=O)COc4cc(C)c(Cl)c(C)c4)CC3)[nH]c2c1
InChIInChI=1S/C23H26ClN3O2/c1-14-4-5-19-20(10-14)26-23(25-19)17-6-8-27(9-7-17)21(28)13-29-18-11-15(2)22(24)16(3)12-18/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,25,26)
InChIKeyJCMIKXCIMABTSI-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.93
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 108756963) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID108756963
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2nc(C3CCN(C(=O)COc4cc(C)c(Cl)c(C)c4)CC3)[nH]c2c1
InChIInChI=1S/C23H26ClN3O2/c1-14-4-5-19-20(10-14)26-23(25-19)17-6-8-27(9-7-17)21(28)13-29-18-11-15(2)22(24)16(3)12-18/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,25,26)
InChIKeyJCMIKXCIMABTSI-UHFFFAOYSA-N
XLogP4.93
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108733624
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 108733576
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 33117061
1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 108733646
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 108733616
2,2-dimethyl-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 1430418
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
N-(4-fluorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 108756922
(2-methoxyphenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 1430066
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 99780038

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone (CID 108756963) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone is Cc1ccc2nc(C3CCN(C(=O)COc4cc(C)c(Cl)c(C)c4)CC3)[nH]c2c1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is JCMIKXCIMABTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-14-4-5-19-20(10-14)26-23(25-19)17-6-8-27(9-7-17)21(28)13-29-18-11-15(2)22(24)16(3)12-18/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 411.93 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 108756963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).