2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid

C28H32N2O2 — CID 57213825

IUPAC2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid
SMILESCc1ccc(N(C)c2ccc(C(C)(C(=O)O)c3ccc(N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C28H32N2O2/c1-21-7-13-24(14-8-21)29(3)25-15-9-22(10-16-25)28(2,27(31)32)23-11-17-26(18-12-23)30-19-5-4-6-20-30/h7-18H,4-6,19-20H2,1-3H3,(H,31,32)
InChIKeyHPUAIZLAZMTBSY-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.14
Rot. Bonds6

About 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid

2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid (PubChem CID 57213825) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid
PubChem CID57213825
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid
SMILESCc1ccc(N(C)c2ccc(C(C)(C(=O)O)c3ccc(N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C28H32N2O2/c1-21-7-13-24(14-8-21)29(3)25-15-9-22(10-16-25)28(2,27(31)32)23-11-17-26(18-12-23)30-19-5-4-6-20-30/h7-18H,4-6,19-20H2,1-3H3,(H,31,32)
InChIKeyHPUAIZLAZMTBSY-UHFFFAOYSA-N
XLogP6.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-(4-methylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108967489
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346947
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
CID 143579449
N-[(S)-(4-methylphenyl)-phenylmethyl]-4-piperidin-1-ylbenzamide
CID 28635742
2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19868117
3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 167938791
N-methyl-N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 110753175
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid?
The IUPAC name of 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid (CID 57213825) is 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid is Cc1ccc(N(C)c2ccc(C(C)(C(=O)O)c3ccc(N4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid?
The InChIKey is HPUAIZLAZMTBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-21-7-13-24(14-8-21)29(3)25-15-9-22(10-16-25)28(2,27(31)32)23-11-17-26(18-12-23)30-19-5-4-6-20-30/h7-18H,4-6,19-20H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid?
2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid has a molecular weight of 428.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N,4-dimethylanilino)phenyl]-2-(4-piperidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 57213825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).