(E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide

C20H19N3O2 — CID 95769389

IUPAC(E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)N(C[C@@H]2CCCO2)c2ccncc2)c1
InChIInChI=1S/C20H19N3O2/c21-14-17-4-1-3-16(13-17)6-7-20(24)23(15-19-5-2-12-25-19)18-8-10-22-11-9-18/h1,3-4,6-11,13,19H,2,5,12,15H2/b7-6+/t19-/m0/s1
InChIKeyXZAGADHNVCQGBJ-GHOSXJJBSA-N
MW333.39 g/mol
LogP3.18
Rot. Bonds5

About (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide

(E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide (PubChem CID 95769389) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide
PubChem CID95769389
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)N(C[C@@H]2CCCO2)c2ccncc2)c1
InChIInChI=1S/C20H19N3O2/c21-14-17-4-1-3-16(13-17)6-7-20(24)23(15-19-5-2-12-25-19)18-8-10-22-11-9-18/h1,3-4,6-11,13,19H,2,5,12,15H2/b7-6+/t19-/m0/s1
InChIKeyXZAGADHNVCQGBJ-GHOSXJJBSA-N
XLogP3.18
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
CID 102684445
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 131944691
3-methyl-N-(oxolan-2-ylmethyl)-N-pyridin-4-yl-1,2-oxazole-5-carboxamide
CID 136525666
N-(1,3-benzothiazol-2-yl)-3-cyano-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780852
N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylindolizine-2-carboxamide
CID 95777230
5-fluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 96547592
3-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 51981233
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 42522718
5-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylthiophene-2-carboxamide
CID 96547612
2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 96547608
N-(oxolan-2-ylmethyl)-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 146105531

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide (CID 95769389) is (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide is N#Cc1cccc(/C=C/C(=O)N(C[C@@H]2CCCO2)c2ccncc2)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide?
The InChIKey is XZAGADHNVCQGBJ-GHOSXJJBSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-14-17-4-1-3-16(13-17)6-7-20(24)23(15-19-5-2-12-25-19)18-8-10-22-11-9-18/h1,3-4,6-11,13,19H,2,5,12,15H2/b7-6+/t19-/m0/s1.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide has a molecular weight of 333.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 95769389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).