1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C27H29NO4 — CID 3279409

IUPAC1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C27H29NO4/c1-31-25-12-6-5-11-24(25)26(28-17-7-10-22(18-28)27(29)30)21-13-15-23(16-14-21)32-19-20-8-3-2-4-9-20/h2-6,8-9,11-16,22,26H,7,10,17-19H2,1H3,(H,29,30)
InChIKeyGSTBWROHOODQKN-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.16
Rot. Bonds8

About 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3279409) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3279409
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C27H29NO4/c1-31-25-12-6-5-11-24(25)26(28-17-7-10-22(18-28)27(29)30)21-13-15-23(16-14-21)32-19-20-8-3-2-4-9-20/h2-6,8-9,11-16,22,26H,7,10,17-19H2,1H3,(H,29,30)
InChIKeyGSTBWROHOODQKN-UHFFFAOYSA-N
XLogP5.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3279409) is 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is GSTBWROHOODQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-31-25-12-6-5-11-24(25)26(28-17-7-10-22(18-28)27(29)30)21-13-15-23(16-14-21)32-19-20-8-3-2-4-9-20/h2-6,8-9,11-16,22,26H,7,10,17-19H2,1H3,(H,29,30).
What are the key properties of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3279409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).