2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride

C22H29ClN2O3 — CID 156703291

IUPAC2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
SMILESCOc1cccc([C@]2(c3ccccc3C(=O)O)CCNC[C@H]2CN(C)C)c1.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-24(2)15-17-14-23-12-11-22(17,16-7-6-8-18(13-16)27-3)20-10-5-4-9-19(20)21(25)26;/h4-10,13,17,23H,11-12,14-15H2,1-3H3,(H,25,26);1H/t17-,22+;/m0./s1
InChIKeyKHTWUABTKDGBEO-OTCZLQCGSA-N
MW404.94 g/mol
LogP3.27
Rot. Bonds6

About 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride

2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride (PubChem CID 156703291) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
PubChem CID156703291
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
SMILESCOc1cccc([C@]2(c3ccccc3C(=O)O)CCNC[C@H]2CN(C)C)c1.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-24(2)15-17-14-23-12-11-22(17,16-7-6-8-18(13-16)27-3)20-10-5-4-9-19(20)21(25)26;/h4-10,13,17,23H,11-12,14-15H2,1-3H3,(H,25,26);1H/t17-,22+;/m0./s1
InChIKeyKHTWUABTKDGBEO-OTCZLQCGSA-N
XLogP3.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride
CID 156703301
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ol;hydrochloride
CID 11725292
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 76966629
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride (CID 156703291) is 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride is COc1cccc([C@]2(c3ccccc3C(=O)O)CCNC[C@H]2CN(C)C)c1.Cl.
What is the InChIKey of 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride?
The InChIKey is KHTWUABTKDGBEO-OTCZLQCGSA-N. The full InChI is InChI=1S/C22H28N2O3.ClH/c1-24(2)15-17-14-23-12-11-22(17,16-7-6-8-18(13-16)27-3)20-10-5-4-9-19(20)21(25)26;/h4-10,13,17,23H,11-12,14-15H2,1-3H3,(H,25,26);1H/t17-,22+;/m0./s1.
What are the key properties of 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride?
2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)piperidin-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 156703291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).