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

C28H31NO5 — CID 3570235

IUPAC1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2OCc2ccccc2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C28H31NO5/c1-32-21-15-16-23(26(18-21)33-2)27(29-17-9-8-13-24(29)28(30)31)22-12-6-7-14-25(22)34-19-20-10-4-3-5-11-20/h3-7,10-12,14-16,18,24,27H,8-9,13,17,19H2,1-2H3,(H,30,31)
InChIKeyODIQZHQLIUXAIT-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.31
Rot. Bonds9

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

1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3570235) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3570235
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2OCc2ccccc2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C28H31NO5/c1-32-21-15-16-23(26(18-21)33-2)27(29-17-9-8-13-24(29)28(30)31)22-12-6-7-14-25(22)34-19-20-10-4-3-5-11-20/h3-7,10-12,14-16,18,24,27H,8-9,13,17,19H2,1-2H3,(H,30,31)
InChIKeyODIQZHQLIUXAIT-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-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3570233
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3570235) is 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccccc2OCc2ccccc2)N2CCCCC2C(=O)O)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is ODIQZHQLIUXAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-32-21-15-16-23(26(18-21)33-2)27(29-17-9-8-13-24(29)28(30)31)22-12-6-7-14-25(22)34-19-20-10-4-3-5-11-20/h3-7,10-12,14-16,18,24,27H,8-9,13,17,19H2,1-2H3,(H,30,31).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(2-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-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3570235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).