1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid

C17H22N2O2 — CID 114484692

IUPAC1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2ccc(C#N)cc2C)C(C(=O)O)C1
InChIInChI=1S/C17H22N2O2/c1-3-13-6-7-19(16(9-13)17(20)21)11-15-5-4-14(10-18)8-12(15)2/h4-5,8,13,16H,3,6-7,9,11H2,1-2H3,(H,20,21)
InChIKeyMDGPTXCKVNPIFK-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.94
Rot. Bonds4

About 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid

1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114484692) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
PubChem CID114484692
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2ccc(C#N)cc2C)C(C(=O)O)C1
InChIInChI=1S/C17H22N2O2/c1-3-13-6-7-19(16(9-13)17(20)21)11-15-5-4-14(10-18)8-12(15)2/h4-5,8,13,16H,3,6-7,9,11H2,1-2H3,(H,20,21)
InChIKeyMDGPTXCKVNPIFK-UHFFFAOYSA-N
XLogP2.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
CID 103353274
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114851059
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114431017
4-[(4-cyano-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 114481288
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431052
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid
CID 114431593
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid (CID 114484692) is 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(Cc2ccc(C#N)cc2C)C(C(=O)O)C1.
What is the InChIKey of 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is MDGPTXCKVNPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-13-6-7-19(16(9-13)17(20)21)11-15-5-4-14(10-18)8-12(15)2/h4-5,8,13,16H,3,6-7,9,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114484692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).