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

C23H30Cl2N2O3 — CID 175137147

IUPAC2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)cc3)CC2CN(C)C)c1.Cl
InChIInChI=1S/C23H29ClN2O3.ClH/c1-25(2)15-19-16-26(22(27)13-17-7-9-20(24)10-8-17)12-11-23(19,28)18-5-4-6-21(14-18)29-3;/h4-10,14,19,28H,11-13,15-16H2,1-3H3;1H
InChIKeyLHSYVKNVDISNLZ-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.61
Rot. Bonds6

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

2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 175137147) has the molecular formula C23H30Cl2N2O3 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID175137147
Molecular FormulaC23H30Cl2N2O3
Molecular Weight453.41 g/mol
Exact Mass452.16
IUPAC Name2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCOc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)cc3)CC2CN(C)C)c1.Cl
InChIInChI=1S/C23H29ClN2O3.ClH/c1-25(2)15-19-16-26(22(27)13-17-7-9-20(24)10-8-17)12-11-23(19,28)18-5-4-6-21(14-18)29-3;/h4-10,14,19,28H,11-13,15-16H2,1-3H3;1H
InChIKeyLHSYVKNVDISNLZ-UHFFFAOYSA-N
XLogP3.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
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
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
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
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
3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
CID 175354806
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride (CID 175137147) is 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride is COc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)cc3)CC2CN(C)C)c1.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is LHSYVKNVDISNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3.ClH/c1-25(2)15-19-16-26(22(27)13-17-7-9-20(24)10-8-17)12-11-23(19,28)18-5-4-6-21(14-18)29-3;/h4-10,14,19,28H,11-13,15-16H2,1-3H3;1H.
What are the key properties of 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride?
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 453.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 175137147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).