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

C23H29ClN2O3 — CID 163838480

IUPAC2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3cccc(Cl)c3)CC2CN(C)C)c1
InChIInChI=1S/C23H29ClN2O3/c1-25(2)15-19-16-26(22(27)13-17-6-4-8-20(24)12-17)11-10-23(19,28)18-7-5-9-21(14-18)29-3/h4-9,12,14,19,28H,10-11,13,15-16H2,1-3H3
InChIKeyOJWAKRAXKHJLAE-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.19
Rot. Bonds6

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

2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone (PubChem CID 163838480) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
PubChem CID163838480
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3cccc(Cl)c3)CC2CN(C)C)c1
InChIInChI=1S/C23H29ClN2O3/c1-25(2)15-19-16-26(22(27)13-17-6-4-8-20(24)12-17)11-10-23(19,28)18-7-5-9-21(14-18)29-3/h4-9,12,14,19,28H,10-11,13,15-16H2,1-3H3
InChIKeyOJWAKRAXKHJLAE-UHFFFAOYSA-N
XLogP3.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)-N-thiophen-2-ylpiperidine-1-carboxamide
CID 156703404
methyl 3-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 167321837
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 162677393
3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
CID 175354806
2-(3-chlorophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534858

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone (CID 163838480) is 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone is COc1cccc(C2(O)CCN(C(=O)Cc3cccc(Cl)c3)CC2CN(C)C)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone?
The InChIKey is OJWAKRAXKHJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-25(2)15-19-16-26(22(27)13-17-6-4-8-20(24)12-17)11-10-23(19,28)18-7-5-9-21(14-18)29-3/h4-9,12,14,19,28H,10-11,13,15-16H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone?
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone has a molecular weight of 416.95 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 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-methoxyphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 163838480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).