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

C27H29NO2 — CID 4557631

IUPAC1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C27H29NO2/c1-2-20-11-13-23(14-12-20)26(28-19-7-6-10-25(28)27(29)30)24-17-15-22(16-18-24)21-8-4-3-5-9-21/h3-5,8-9,11-18,25-26H,2,6-7,10,19H2,1H3,(H,29,30)
InChIKeySUEQLYLPEAIRIK-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.94
Rot. Bonds6

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

1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4557631) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4557631
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C27H29NO2/c1-2-20-11-13-23(14-12-20)26(28-19-7-6-10-25(28)27(29)30)24-17-15-22(16-18-24)21-8-4-3-5-9-21/h3-5,8-9,11-18,25-26H,2,6-7,10,19H2,1H3,(H,29,30)
InChIKeySUEQLYLPEAIRIK-UHFFFAOYSA-N
XLogP5.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.94
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-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(4-phenylphenyl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 4589544
1-[(2,5-dimethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4009296
1-[(6-methyl-2-pyridinyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 3568909
1-[(3-phenoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 5227464
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (CID 4557631) is 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is CCc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is SUEQLYLPEAIRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-2-20-11-13-23(14-12-20)26(28-19-7-6-10-25(28)27(29)30)24-17-15-22(16-18-24)21-8-4-3-5-9-21/h3-5,8-9,11-18,25-26H,2,6-7,10,19H2,1H3,(H,29,30).
What are the key properties of 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 399.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4557631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).