N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide

C16H17N3O2 — CID 3959749

IUPACN-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C=C(C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H17N3O2/c1-12(20)18-15-6-4-13(5-7-15)10-14(11-17)16(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,18,20)
InChIKeyQEQCRAHIUKJFBR-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.17
Rot. Bonds3

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

N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide (PubChem CID 3959749) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
PubChem CID3959749
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C=C(C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H17N3O2/c1-12(20)18-15-6-4-13(5-7-15)10-14(11-17)16(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,18,20)
InChIKeyQEQCRAHIUKJFBR-UHFFFAOYSA-N
XLogP2.17
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide?
The IUPAC name of N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide (CID 3959749) is N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide?
The canonical SMILES for N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide is CC(=O)Nc1ccc(C=C(C#N)C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide?
The InChIKey is QEQCRAHIUKJFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12(20)18-15-6-4-13(5-7-15)10-14(11-17)16(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,18,20).
What are the key properties of N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide?
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide has a molecular weight of 283.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide is sourced from PubChem (CID 3959749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).