1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid

C25H33NO4 — CID 3351928

IUPAC1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCCC2C(=O)O)cc1OCC
InChIInChI=1S/C25H33NO4/c1-5-29-22-11-10-19(16-23(22)30-6-2)24(20-14-17(3)13-18(4)15-20)26-12-8-7-9-21(26)25(27)28/h10-11,13-16,21,24H,5-9,12H2,1-4H3,(H,27,28)
InChIKeyOJDSLHPWAQXNAO-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.13
Rot. Bonds8

About 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid

1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3351928) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3351928
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCCC2C(=O)O)cc1OCC
InChIInChI=1S/C25H33NO4/c1-5-29-22-11-10-19(16-23(22)30-6-2)24(20-14-17(3)13-18(4)15-20)26-12-8-7-9-21(26)25(27)28/h10-11,13-16,21,24H,5-9,12H2,1-4H3,(H,27,28)
InChIKeyOJDSLHPWAQXNAO-UHFFFAOYSA-N
XLogP5.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041277
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid (CID 3351928) is 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C(c2cc(C)cc(C)c2)N2CCCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is OJDSLHPWAQXNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-29-22-11-10-19(16-23(22)30-6-2)24(20-14-17(3)13-18(4)15-20)26-12-8-7-9-21(26)25(27)28/h10-11,13-16,21,24H,5-9,12H2,1-4H3,(H,27,28).
What are the key properties of 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3351928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).