N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide

C17H19N3O4 — CID 166422115

IUPACN-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)NC2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C17H19N3O4/c1-3-14(21)18-12-7-4-11(5-8-12)6-9-15(22)19-13-10-16(23)20(2)17(13)24/h3-5,7-8,13H,1,6,9-10H2,2H3,(H,18,21)(H,19,22)
InChIKeyXILOJNDFRQOEQP-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.62
Rot. Bonds6

About N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide

N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide (PubChem CID 166422115) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
PubChem CID166422115
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)NC2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C17H19N3O4/c1-3-14(21)18-12-7-4-11(5-8-12)6-9-15(22)19-13-10-16(23)20(2)17(13)24/h3-5,7-8,13H,1,6,9-10H2,2H3,(H,18,21)(H,19,22)
InChIKeyXILOJNDFRQOEQP-UHFFFAOYSA-N
XLogP0.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-N-P-tolyl-acetamide
CID 344672
N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
CID 930524
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
3-[(4-Fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 2877115
N-(3-ethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916632
N-(1-Benzyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
CID 562745
Phenylalanine derived inhibitor, 9
CID 23647698
Phenylalanine derived inhibitor, 10
CID 23647700
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The IUPAC name of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide (CID 166422115) is N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide.
What is the SMILES notation for N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The canonical SMILES for N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide is C=CC(=O)Nc1ccc(CCC(=O)NC2CC(=O)N(C)C2=O)cc1.
What is the InChIKey of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The InChIKey is XILOJNDFRQOEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-14(21)18-12-7-4-11(5-8-12)6-9-15(22)19-13-10-16(23)20(2)17(13)24/h3-5,7-8,13H,1,6,9-10H2,2H3,(H,18,21)(H,19,22).
What are the key properties of N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide?
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide has a molecular weight of 329.36 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide is sourced from PubChem (CID 166422115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).