1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

C28H31NO5 — CID 3267303

IUPAC1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccc(OCc2ccccc2)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C28H31NO5/c1-32-24-12-8-13-25(33-2)26(24)27(29-18-7-6-11-23(29)28(30)31)21-14-16-22(17-15-21)34-19-20-9-4-3-5-10-20/h3-5,8-10,12-17,23,27H,6-7,11,18-19H2,1-2H3,(H,30,31)
InChIKeyXWRNFLZYFFNYDF-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.31
Rot. Bonds9

About 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3267303) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3267303
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccc(OCc2ccccc2)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C28H31NO5/c1-32-24-12-8-13-25(33-2)26(24)27(29-18-7-6-11-23(29)28(30)31)21-14-16-22(17-15-21)34-19-20-9-4-3-5-10-20/h3-5,8-10,12-17,23,27H,6-7,11,18-19H2,1-2H3,(H,30,31)
InChIKeyXWRNFLZYFFNYDF-UHFFFAOYSA-N
XLogP5.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3316117
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4568163
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3267303) is 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cccc(OC)c1C(c1ccc(OCc2ccccc2)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is XWRNFLZYFFNYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-32-24-12-8-13-25(33-2)26(24)27(29-18-7-6-11-23(29)28(30)31)21-14-16-22(17-15-21)34-19-20-9-4-3-5-10-20/h3-5,8-10,12-17,23,27H,6-7,11,18-19H2,1-2H3,(H,30,31).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3267303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).