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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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).