1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid

C29H33NO5 — CID 4529678

IUPAC1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-20-10-9-13-22(16-20)27(30-15-8-7-14-24(30)29(31)32)23-17-25(33-2)28(26(18-23)34-3)35-19-21-11-5-4-6-12-21/h4-6,9-13,16-18,24,27H,7-8,14-15,19H2,1-3H3,(H,31,32)
InChIKeyQTVAVTGRLBCEAN-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.62
Rot. Bonds9

About 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4529678) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4529678
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-20-10-9-13-22(16-20)27(30-15-8-7-14-24(30)29(31)32)23-17-25(33-2)28(26(18-23)34-3)35-19-21-11-5-4-6-12-21/h4-6,9-13,16-18,24,27H,7-8,14-15,19H2,1-3H3,(H,31,32)
InChIKeyQTVAVTGRLBCEAN-UHFFFAOYSA-N
XLogP5.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 4529678) is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QTVAVTGRLBCEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-20-10-9-13-22(16-20)27(30-15-8-7-14-24(30)29(31)32)23-17-25(33-2)28(26(18-23)34-3)35-19-21-11-5-4-6-12-21/h4-6,9-13,16-18,24,27H,7-8,14-15,19H2,1-3H3,(H,31,32).
What are the key properties of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4529678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).