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

C22H27NO2 — CID 4307687

IUPAC1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C22H27NO2/c1-3-17-10-12-18(13-11-17)21(19-8-6-7-16(2)15-19)23-14-5-4-9-20(23)22(24)25/h6-8,10-13,15,20-21H,3-5,9,14H2,1-2H3,(H,24,25)
InChIKeyQKCAFUFQLGOUHZ-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.59
Rot. Bonds5

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

1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4307687) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4307687
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C22H27NO2/c1-3-17-10-12-18(13-11-17)21(19-8-6-7-16(2)15-19)23-14-5-4-9-20(23)22(24)25/h6-8,10-13,15,20-21H,3-5,9,14H2,1-2H3,(H,24,25)
InChIKeyQKCAFUFQLGOUHZ-UHFFFAOYSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4011103
1-[(5-ethyl-2-pyridinyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3978336
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4557631
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 4307687) is 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid is CCc1ccc(C(c2cccc(C)c2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QKCAFUFQLGOUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-17-10-12-18(13-11-17)21(19-8-6-7-16(2)15-19)23-14-5-4-9-20(23)22(24)25/h6-8,10-13,15,20-21H,3-5,9,14H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4307687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).