2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone

C22H27ClN2O3 — CID 171344405

IUPAC2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
SMILESCN(C)CC1CN(C(=O)Cc2cccc(Cl)c2)CCC1(O)c1cccc(O)c1
InChIInChI=1S/C22H27ClN2O3/c1-24(2)14-18-15-25(21(27)12-16-5-3-7-19(23)11-16)10-9-22(18,28)17-6-4-8-20(26)13-17/h3-8,11,13,18,26,28H,9-10,12,14-15H2,1-2H3
InChIKeyOUHGHFXEMHKVJE-UHFFFAOYSA-N
MW402.92 g/mol
LogP2.89
Rot. Bonds5

About 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone

2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone (PubChem CID 171344405) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
PubChem CID171344405
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
SMILESCN(C)CC1CN(C(=O)Cc2cccc(Cl)c2)CCC1(O)c1cccc(O)c1
InChIInChI=1S/C22H27ClN2O3/c1-24(2)14-18-15-25(21(27)12-16-5-3-7-19(23)11-16)10-9-22(18,28)17-6-4-8-20(26)13-17/h3-8,11,13,18,26,28H,9-10,12,14-15H2,1-2H3
InChIKeyOUHGHFXEMHKVJE-UHFFFAOYSA-N
XLogP2.89
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 171355912
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 162677393
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone (CID 171344405) is 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone is CN(C)CC1CN(C(=O)Cc2cccc(Cl)c2)CCC1(O)c1cccc(O)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone?
The InChIKey is OUHGHFXEMHKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-24(2)14-18-15-25(21(27)12-16-5-3-7-19(23)11-16)10-9-22(18,28)17-6-4-8-20(26)13-17/h3-8,11,13,18,26,28H,9-10,12,14-15H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone has a molecular weight of 402.92 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 171344405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).