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

C24H31NO4 — CID 4539522

IUPAC1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2C)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C24H31NO4/c1-4-28-21-11-10-19(16-22(21)29-5-2)23(20-9-7-6-8-17(20)3)25-14-12-18(13-15-25)24(26)27/h6-11,16,18,23H,4-5,12-15H2,1-3H3,(H,26,27)
InChIKeyZREOSOJSCAWJFH-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.68
Rot. Bonds8

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

1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4539522) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4539522
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2C)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C24H31NO4/c1-4-28-21-11-10-19(16-22(21)29-5-2)23(20-9-7-6-8-17(20)3)25-14-12-18(13-15-25)24(26)27/h6-11,16,18,23H,4-5,12-15H2,1-3H3,(H,26,27)
InChIKeyZREOSOJSCAWJFH-UHFFFAOYSA-N
XLogP4.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
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-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[(3,5-dimethylphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4043880
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 4539522) is 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2ccccc2C)N2CCC(C(=O)O)CC2)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ZREOSOJSCAWJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-28-21-11-10-19(16-22(21)29-5-2)23(20-9-7-6-8-17(20)3)25-14-12-18(13-15-25)24(26)27/h6-11,16,18,23H,4-5,12-15H2,1-3H3,(H,26,27).
What are the key properties of 1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 4.68, 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)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4539522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).