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

C16H20N2O2 — CID 63126646

IUPAC1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C16H20N2O2/c1-2-16(15(19)20)7-9-18(10-8-16)12-14-6-4-3-5-13(14)11-17/h3-6H,2,7-10,12H2,1H3,(H,19,20)
InChIKeyXNIOTKYWLDQDFR-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.64
Rot. Bonds4

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

1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63126646) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63126646
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C16H20N2O2/c1-2-16(15(19)20)7-9-18(10-8-16)12-14-6-4-3-5-13(14)11-17/h3-6H,2,7-10,12H2,1H3,(H,19,20)
InChIKeyXNIOTKYWLDQDFR-UHFFFAOYSA-N
XLogP2.64
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63289555
1-[(2-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126554
3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65064228
3-ethyl-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65063893
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
CID 56915565
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
1-[(4-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126776
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid (CID 63126646) is 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is XNIOTKYWLDQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-16(15(19)20)7-9-18(10-8-16)12-14-6-4-3-5-13(14)11-17/h3-6H,2,7-10,12H2,1H3,(H,19,20).
What are the key properties of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63126646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).