1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone

C25H31Cl2NO2 — CID 22314811

IUPAC1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone
SMILESCCc1cc(CC)cc(CC(=O)N2CCCC(CCO)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C25H31Cl2NO2/c1-3-18-12-19(4-2)14-20(13-18)15-24(30)28-10-5-8-25(17-28,9-11-29)21-6-7-22(26)23(27)16-21/h6-7,12-14,16,29H,3-5,8-11,15,17H2,1-2H3
InChIKeyMPVREHRWWDFPAC-UHFFFAOYSA-N
MW448.43 g/mol
LogP5.60
Rot. Bonds7

About 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone

1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone (PubChem CID 22314811) has the molecular formula C25H31Cl2NO2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone
PubChem CID22314811
Molecular FormulaC25H31Cl2NO2
Molecular Weight448.43 g/mol
Exact Mass447.17
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone
SMILESCCc1cc(CC)cc(CC(=O)N2CCCC(CCO)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C25H31Cl2NO2/c1-3-18-12-19(4-2)14-20(13-18)15-24(30)28-10-5-8-25(17-28,9-11-29)21-6-7-22(26)23(27)16-21/h6-7,12-14,16,29H,3-5,8-11,15,17H2,1-2H3
InChIKeyMPVREHRWWDFPAC-UHFFFAOYSA-N
XLogP5.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone (CID 22314811) is 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone is CCc1cc(CC)cc(CC(=O)N2CCCC(CCO)(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone?
The InChIKey is MPVREHRWWDFPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2NO2/c1-3-18-12-19(4-2)14-20(13-18)15-24(30)28-10-5-8-25(17-28,9-11-29)21-6-7-22(26)23(27)16-21/h6-7,12-14,16,29H,3-5,8-11,15,17H2,1-2H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone?
1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone has a molecular weight of 448.43 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidin-1-yl]-2-(3,5-diethylphenyl)ethanone is sourced from PubChem (CID 22314811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).