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

C29H33NO5 — CID 4992512

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cccc(OC)c2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-3-34-27-18-23(14-15-26(27)35-20-21-9-5-4-6-10-21)28(22-11-7-13-25(17-22)33-2)30-16-8-12-24(19-30)29(31)32/h4-7,9-11,13-15,17-18,24,28H,3,8,12,16,19-20H2,1-2H3,(H,31,32)
InChIKeyCFZRDLSXOYKVBU-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.56
Rot. Bonds10

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

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4992512) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4992512
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2cccc(OC)c2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO5/c1-3-34-27-18-23(14-15-26(27)35-20-21-9-5-4-6-10-21)28(22-11-7-13-25(17-22)33-2)30-16-8-12-24(19-30)29(31)32/h4-7,9-11,13-15,17-18,24,28H,3,8,12,16,19-20H2,1-2H3,(H,31,32)
InChIKeyCFZRDLSXOYKVBU-UHFFFAOYSA-N
XLogP5.56
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4992512) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2cccc(OC)c2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is CFZRDLSXOYKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-3-34-27-18-23(14-15-26(27)35-20-21-9-5-4-6-10-21)28(22-11-7-13-25(17-22)33-2)30-16-8-12-24(19-30)29(31)32/h4-7,9-11,13-15,17-18,24,28H,3,8,12,16,19-20H2,1-2H3,(H,31,32).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4992512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).