1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H38N2O8 — CID 171672284

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccccc1C1(O)CCN(Cc2ccc(CN(C)C)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N2O.C6H8O7/c1-18-6-4-5-7-21(18)22(25)12-14-24(15-13-22)17-20-10-8-19(9-11-20)16-23(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,25H,12-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAKKXUIJDUBFAHU-UHFFFAOYSA-N
MW530.62 g/mol
LogP2.29
Rot. Bonds10

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672284) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672284
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccccc1C1(O)CCN(Cc2ccc(CN(C)C)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N2O.C6H8O7/c1-18-6-4-5-7-21(18)22(25)12-14-24(15-13-22)17-20-10-8-19(9-11-20)16-23(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,25H,12-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAKKXUIJDUBFAHU-UHFFFAOYSA-N
XLogP2.29
TPSA158.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

1-benzyl-4-(2-benzylphenyl)piperidin-4-ol;hydrochloride
CID 12563566
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171671363
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171670521
4-(2-methylphenyl)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 46954560
2'-[(dimethylamino)methyl]-1'-(2-methylphenyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,4'-cyclohexane]-1'-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11692869
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol
CID 175654460
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 171671254
2-chloro-4-[[4-(ethoxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820909
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1-benzyl-4-[2-(2-methylpropylsulfanyl)phenyl]piperidin-4-ol
CID 22961021
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672284) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccccc1C1(O)CCN(Cc2ccc(CN(C)C)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AKKXUIJDUBFAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.C6H8O7/c1-18-6-4-5-7-21(18)22(25)12-14-24(15-13-22)17-20-10-8-19(9-11-20)16-23(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,25H,12-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 2.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).