1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid

C23H30N2O2 — CID 3564402

IUPAC1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C23H30N2O2/c1-16-7-12-21(17(2)14-16)22(18-8-10-20(11-9-18)24(3)4)25-13-5-6-19(15-25)23(26)27/h7-12,14,19,22H,5-6,13,15H2,1-4H3,(H,26,27)
InChIKeyWQQHBRFONYRQSK-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.26
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid

1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3564402) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3564402
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C23H30N2O2/c1-16-7-12-21(17(2)14-16)22(18-8-10-20(11-9-18)24(3)4)25-13-5-6-19(15-25)23(26)27/h7-12,14,19,22H,5-6,13,15H2,1-4H3,(H,26,27)
InChIKeyWQQHBRFONYRQSK-UHFFFAOYSA-N
XLogP4.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279687
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3922146
1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3953430
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid (CID 3564402) is 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is WQQHBRFONYRQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16-7-12-21(17(2)14-16)22(18-8-10-20(11-9-18)24(3)4)25-13-5-6-19(15-25)23(26)27/h7-12,14,19,22H,5-6,13,15H2,1-4H3,(H,26,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 366.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3564402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).