2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide

C18H21N3O4 — CID 126377270

IUPAC2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCC(N)=O
InChIInChI=1S/C18H21N3O4/c1-2-24-16-10-13(5-6-15(16)25-12-17(20)22)9-14(11-19)18(23)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8,12H2,1H3,(H2,20,22)/b14-9+
InChIKeyOIDUXSVEGXUKCT-NTEUORMPSA-N
MW343.38 g/mol
LogP1.48
Rot. Bonds7

About 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126377270) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
PubChem CID126377270
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCC(N)=O
InChIInChI=1S/C18H21N3O4/c1-2-24-16-10-13(5-6-15(16)25-12-17(20)22)9-14(11-19)18(23)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8,12H2,1H3,(H2,20,22)/b14-9+
InChIKeyOIDUXSVEGXUKCT-NTEUORMPSA-N
XLogP1.48
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126377702
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126224641
N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
CID 4694039
(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126221753
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide (CID 126377270) is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide?
The InChIKey is OIDUXSVEGXUKCT-NTEUORMPSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-24-16-10-13(5-6-15(16)25-12-17(20)22)9-14(11-19)18(23)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8,12H2,1H3,(H2,20,22)/b14-9+.
What are the key properties of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide?
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 343.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126377270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).