(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C17H19N3O4 — CID 768262

IUPAC(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(N)=O)cc1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H19N3O4/c18-9-13(17(22)20-10-15-2-1-7-23-15)8-12-3-5-14(6-4-12)24-11-16(19)21/h3-6,8,15H,1-2,7,10-11H2,(H2,19,21)(H,20,22)/b13-8-/t15-/m0/s1
InChIKeyGJGAHLRCIHIVRM-ODDCISTRSA-N
MW329.36 g/mol
LogP0.75
Rot. Bonds7

About (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 768262) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID768262
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(N)=O)cc1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H19N3O4/c18-9-13(17(22)20-10-15-2-1-7-23-15)8-12-3-5-14(6-4-12)24-11-16(19)21/h3-6,8,15H,1-2,7,10-11H2,(H2,19,21)(H,20,22)/b13-8-/t15-/m0/s1
InChIKeyGJGAHLRCIHIVRM-ODDCISTRSA-N
XLogP0.75
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6277803
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide
CID 3139313
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 3140809
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 768262) is (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C/c1ccc(OCC(N)=O)cc1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is GJGAHLRCIHIVRM-ODDCISTRSA-N. The full InChI is InChI=1S/C17H19N3O4/c18-9-13(17(22)20-10-15-2-1-7-23-15)8-12-3-5-14(6-4-12)24-11-16(19)21/h3-6,8,15H,1-2,7,10-11H2,(H2,19,21)(H,20,22)/b13-8-/t15-/m0/s1.
What are the key properties of (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 329.36 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 768262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).