2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide

C18H19N3O5 — CID 9458022

IUPAC2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)c2ccc(NC(=O)C(C)C)cc2)C1=O
InChIInChI=1S/C18H19N3O5/c1-4-9-20-16(24)17(25)21(18(20)26)10-14(22)12-5-7-13(8-6-12)19-15(23)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,19,23)
InChIKeyCDQBMWBVVCRGAE-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.44
Rot. Bonds7

About 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide

2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide (PubChem CID 9458022) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide
PubChem CID9458022
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)c2ccc(NC(=O)C(C)C)cc2)C1=O
InChIInChI=1S/C18H19N3O5/c1-4-9-20-16(24)17(25)21(18(20)26)10-14(22)12-5-7-13(8-6-12)19-15(23)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,19,23)
InChIKeyCDQBMWBVVCRGAE-UHFFFAOYSA-N
XLogP1.44
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]propanamide
CID 110314912
N-[4-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]phenyl]hexanamide
CID 7824079
N-(3,4-diethoxyphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807374
methyl 4-methyl-3-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]benzoate
CID 7807316
N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 95328464
N-[(2R)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 95328465
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51129731
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336
1-[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807264
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide (CID 9458022) is 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide is C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(NC(=O)C(C)C)cc2)C1=O.
What is the InChIKey of 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide?
The InChIKey is CDQBMWBVVCRGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-4-9-20-16(24)17(25)21(18(20)26)10-14(22)12-5-7-13(8-6-12)19-15(23)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,19,23).
What are the key properties of 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide?
2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide has a molecular weight of 357.37 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]phenyl]propanamide is sourced from PubChem (CID 9458022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).