1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea

C21H21N3O4 — CID 2958421

IUPAC1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H21N3O4/c1-3-13-23(21(27)22-15-7-5-4-6-8-15)18-14-19(25)24(20(18)26)16-9-11-17(28-2)12-10-16/h3-12,18H,1,13-14H2,2H3,(H,22,27)
InChIKeyAPEVFNQFRMNSSB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea (PubChem CID 2958421) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
PubChem CID2958421
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H21N3O4/c1-3-13-23(21(27)22-15-7-5-4-6-8-15)18-14-19(25)24(20(18)26)16-9-11-17(28-2)12-10-16/h3-12,18H,1,13-14H2,2H3,(H,22,27)
InChIKeyAPEVFNQFRMNSSB-UHFFFAOYSA-N
XLogP3.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 4545161
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenoxy-N-prop-2-enylacetamide
CID 23772955
3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
CID 27871428
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-benzyl-4-methoxybenzamide
CID 23972483
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 23830738
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055
methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832241
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
CID 4637024
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluoro-N-prop-2-enylbenzamide
CID 23832309
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea (CID 2958421) is 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccccc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea?
The InChIKey is APEVFNQFRMNSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-13-23(21(27)22-15-7-5-4-6-8-15)18-14-19(25)24(20(18)26)16-9-11-17(28-2)12-10-16/h3-12,18H,1,13-14H2,2H3,(H,22,27).
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea?
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea has a molecular weight of 379.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 2958421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).