2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

C21H21Cl2N3O — CID 16987815

IUPAC2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)CC1
InChIInChI=1S/C21H21Cl2N3O/c1-14-8-10-25(11-9-14)20(27)13-26-19-5-3-2-4-18(19)24-21(26)16-7-6-15(22)12-17(16)23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyALFQJURUJLHBPH-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.27
Rot. Bonds3

About 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 16987815) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID16987815
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)CC1
InChIInChI=1S/C21H21Cl2N3O/c1-14-8-10-25(11-9-14)20(27)13-26-19-5-3-2-4-18(19)24-21(26)16-7-6-15(22)12-17(16)23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyALFQJURUJLHBPH-UHFFFAOYSA-N
XLogP5.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 16987815) is 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)CC1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ALFQJURUJLHBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-14-8-10-25(11-9-14)20(27)13-26-19-5-3-2-4-18(19)24-21(26)16-7-6-15(22)12-17(16)23/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 402.33 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 16987815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).