(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide

C16H21N3O — CID 104913445

IUPAC(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide
SMILESCCN(Cc1ccccc1C#N)C(=O)[C@@H]1CCCCN1
InChIInChI=1S/C16H21N3O/c1-2-19(16(20)15-9-5-6-10-18-15)12-14-8-4-3-7-13(14)11-17/h3-4,7-8,15,18H,2,5-6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyALZAGIKRCKMVJL-HNNXBMFYSA-N
MW271.36 g/mol
LogP2.05
Rot. Bonds4

About (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide

(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide (PubChem CID 104913445) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide
PubChem CID104913445
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide
SMILESCCN(Cc1ccccc1C#N)C(=O)[C@@H]1CCCCN1
InChIInChI=1S/C16H21N3O/c1-2-19(16(20)15-9-5-6-10-18-15)12-14-8-4-3-7-13(14)11-17/h3-4,7-8,15,18H,2,5-6,9-10,12H2,1H3/t15-/m0/s1
InChIKeyALZAGIKRCKMVJL-HNNXBMFYSA-N
XLogP2.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-cyanophenyl)methyl]-N-ethyl-5-oxopiperazine-2-carboxamide
CID 107435356
4-amino-N-[(2-cyanophenyl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 60963774
(2S)-N-(2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 104914313
N-[(2,6-difluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide
CID 119314243
(2S)-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 93375227
N-ethyl-N-(furan-2-ylmethyl)azepane-2-carboxamide
CID 64563044
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide;hydrochloride
CID 119312649
(2R)-N,N-diethylpyrrolidine-2-carboxamide
CID 952316
N-benzyl-N-propylazepane-2-carboxamide
CID 64564177
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
(2R)-N-ethyl-N-propylpiperidine-2-carboxamide
CID 93272549
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-2-carboxamide
CID 137118075

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide (CID 104913445) is (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide is CCN(Cc1ccccc1C#N)C(=O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide?
The InChIKey is ALZAGIKRCKMVJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-19(16(20)15-9-5-6-10-18-15)12-14-8-4-3-7-13(14)11-17/h3-4,7-8,15,18H,2,5-6,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide?
(2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-cyanophenyl)methyl]-N-ethylpiperidine-2-carboxamide is sourced from PubChem (CID 104913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).