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

C29H33NO4 — CID 4611423

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(c2ccc(C)cc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-3-33-27-19-25(13-14-26(27)34-20-22-7-5-4-6-8-22)28(23-11-9-21(2)10-12-23)30-17-15-24(16-18-30)29(31)32/h4-14,19,24,28H,3,15-18,20H2,1-2H3,(H,31,32)
InChIKeyMWPHSFYZJZQDKP-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.86
Rot. Bonds9

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

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4611423) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4611423
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(C(c2ccc(C)cc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO4/c1-3-33-27-19-25(13-14-26(27)34-20-22-7-5-4-6-8-22)28(23-11-9-21(2)10-12-23)30-17-15-24(16-18-30)29(31)32/h4-14,19,24,28H,3,15-18,20H2,1-2H3,(H,31,32)
InChIKeyMWPHSFYZJZQDKP-UHFFFAOYSA-N
XLogP5.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600
1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 5244582
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 4611423) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid is CCOc1cc(C(c2ccc(C)cc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MWPHSFYZJZQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-3-33-27-19-25(13-14-26(27)34-20-22-7-5-4-6-8-22)28(23-11-9-21(2)10-12-23)30-17-15-24(16-18-30)29(31)32/h4-14,19,24,28H,3,15-18,20H2,1-2H3,(H,31,32).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4611423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).