2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride

C21H27Cl4NO2 — CID 141027279

IUPAC2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride
SMILESCc1ccc(C2CCCCN2C(=O)Cc2cc(Cl)cc(Cl)c2)cc1C.Cl.Cl.O
InChIInChI=1S/C21H23Cl2NO.2ClH.H2O/c1-14-6-7-17(9-15(14)2)20-5-3-4-8-24(20)21(25)12-16-10-18(22)13-19(23)11-16;;;/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3;2*1H;1H2
InChIKeyHZXFKQDGKUSVLY-UHFFFAOYSA-N
MW467.26 g/mol
LogP5.93
Rot. Bonds3

About 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride

2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride (PubChem CID 141027279) has the molecular formula C21H27Cl4NO2 and a molecular weight of 467.26 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride
PubChem CID141027279
Molecular FormulaC21H27Cl4NO2
Molecular Weight467.26 g/mol
Exact Mass465.08
IUPAC Name2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride
SMILESCc1ccc(C2CCCCN2C(=O)Cc2cc(Cl)cc(Cl)c2)cc1C.Cl.Cl.O
InChIInChI=1S/C21H23Cl2NO.2ClH.H2O/c1-14-6-7-17(9-15(14)2)20-5-3-4-8-24(20)21(25)12-16-10-18(22)13-19(23)11-16;;;/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3;2*1H;1H2
InChIKeyHZXFKQDGKUSVLY-UHFFFAOYSA-N
XLogP5.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.26
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 95274537
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
1-[4-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92633620
1-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 86847286
5-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903628
5-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903627
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125145404
1-[3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 92633130
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride?
The IUPAC name of 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride (CID 141027279) is 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride?
The canonical SMILES for 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride is Cc1ccc(C2CCCCN2C(=O)Cc2cc(Cl)cc(Cl)c2)cc1C.Cl.Cl.O.
What is the InChIKey of 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride?
The InChIKey is HZXFKQDGKUSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO.2ClH.H2O/c1-14-6-7-17(9-15(14)2)20-5-3-4-8-24(20)21(25)12-16-10-18(22)13-19(23)11-16;;;/h6-7,9-11,13,20H,3-5,8,12H2,1-2H3;2*1H;1H2.
What are the key properties of 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride?
2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride has a molecular weight of 467.26 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-1-[2-(3,4-dimethylphenyl)piperidin-1-yl]ethanone;hydrate;dihydrochloride is sourced from PubChem (CID 141027279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).