1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid

C22H27NO3 — CID 3572027

IUPAC1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2C)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-3-26-19-10-8-17(9-11-19)21(20-7-5-4-6-16(20)2)23-14-12-18(13-15-23)22(24)25/h4-11,18,21H,3,12-15H2,1-2H3,(H,24,25)
InChIKeyIWSRWYUUFRWUSS-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.28
Rot. Bonds6

About 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3572027) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3572027
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2C)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-3-26-19-10-8-17(9-11-19)21(20-7-5-4-6-16(20)2)23-14-12-18(13-15-23)22(24)25/h4-11,18,21H,3,12-15H2,1-2H3,(H,24,25)
InChIKeyIWSRWYUUFRWUSS-UHFFFAOYSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3878307
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[(3,5-dimethylphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4043880
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(3-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3889238
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 3572027) is 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2ccccc2C)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is IWSRWYUUFRWUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-26-19-10-8-17(9-11-19)21(20-7-5-4-6-16(20)2)23-14-12-18(13-15-23)22(24)25/h4-11,18,21H,3,12-15H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3572027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).