4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide

C21H21N3O4 — CID 167762172

IUPAC4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cc(C(=O)NC2CCN(c3cccc(C)c3)C2=O)ccc1O
InChIInChI=1S/C21H21N3O4/c1-3-19(26)22-17-12-14(7-8-18(17)25)20(27)23-16-9-10-24(21(16)28)15-6-4-5-13(2)11-15/h3-8,11-12,16,25H,1,9-10H2,2H3,(H,22,26)(H,23,27)
InChIKeyHADWKVGPHTWREM-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.36
Rot. Bonds5

About 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide

4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide (PubChem CID 167762172) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
PubChem CID167762172
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cc(C(=O)NC2CCN(c3cccc(C)c3)C2=O)ccc1O
InChIInChI=1S/C21H21N3O4/c1-3-19(26)22-17-12-14(7-8-18(17)25)20(27)23-16-9-10-24(21(16)28)15-6-4-5-13(2)11-15/h3-8,11-12,16,25H,1,9-10H2,2H3,(H,22,26)(H,23,27)
InChIKeyHADWKVGPHTWREM-UHFFFAOYSA-N
XLogP2.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide (CID 167762172) is 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cc(C(=O)NC2CCN(c3cccc(C)c3)C2=O)ccc1O.
What is the InChIKey of 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is HADWKVGPHTWREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-19(26)22-17-12-14(7-8-18(17)25)20(27)23-16-9-10-24(21(16)28)15-6-4-5-13(2)11-15/h3-8,11-12,16,25H,1,9-10H2,2H3,(H,22,26)(H,23,27).
What are the key properties of 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide?
4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 379.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[1-(3-methylphenyl)-2-oxopyrrolidin-3-yl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 167762172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).