1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid

C21H25NO2 — CID 3559410

IUPAC1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2cccc(C)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H25NO2/c1-15-8-10-17(11-9-15)20(18-6-3-5-16(2)13-18)22-12-4-7-19(14-22)21(23)24/h3,5-6,8-11,13,19-20H,4,7,12,14H2,1-2H3,(H,23,24)
InChIKeyIGMPPCRRBWNUSR-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.19
Rot. Bonds4

About 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3559410) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3559410
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2cccc(C)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H25NO2/c1-15-8-10-17(11-9-15)20(18-6-3-5-16(2)13-18)22-12-4-7-19(14-22)21(23)24/h3,5-6,8-11,13,19-20H,4,7,12,14H2,1-2H3,(H,23,24)
InChIKeyIGMPPCRRBWNUSR-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3952628
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3932072
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3559410) is 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2cccc(C)c2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is IGMPPCRRBWNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-8-10-17(11-9-15)20(18-6-3-5-16(2)13-18)22-12-4-7-19(14-22)21(23)24/h3,5-6,8-11,13,19-20H,4,7,12,14H2,1-2H3,(H,23,24).
What are the key properties of 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3559410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).