5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide

C22H22N4O4 — CID 154872827

IUPAC5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(=O)c1ccc2c(c1)CN(C(=O)NCc1cccc(C3(C)NC(=O)NC3=O)c1)C2
InChIInChI=1S/C22H22N4O4/c1-13(27)15-6-7-16-11-26(12-17(16)9-15)21(30)23-10-14-4-3-5-18(8-14)22(2)19(28)24-20(29)25-22/h3-9H,10-12H2,1-2H3,(H,23,30)(H2,24,25,28,29)
InChIKeyQUPYCBGEBNWHLW-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.17
Rot. Bonds4

About 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide

5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 154872827) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID154872827
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(=O)c1ccc2c(c1)CN(C(=O)NCc1cccc(C3(C)NC(=O)NC3=O)c1)C2
InChIInChI=1S/C22H22N4O4/c1-13(27)15-6-7-16-11-26(12-17(16)9-15)21(30)23-10-14-4-3-5-18(8-14)22(2)19(28)24-20(29)25-22/h3-9H,10-12H2,1-2H3,(H,23,30)(H2,24,25,28,29)
InChIKeyQUPYCBGEBNWHLW-UHFFFAOYSA-N
XLogP2.17
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetyltriazol-1-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]azetidine-1-carboxamide
CID 154849351
N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 154840618
N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-carboxamide
CID 166231958
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]urea
CID 166206329
4-(1H-benzimidazol-2-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]piperidine-1-carboxamide
CID 154833713
N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[(2-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 154837514
3-(1,3-benzothiazol-2-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]piperidine-1-carboxamide
CID 166182755
acetic acid;5-[3-(aminomethyl)phenyl]-5-methylimidazolidine-2,4-dione
CID 162338446
4-(5-chloro-1,3-benzoxazol-2-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]piperidine-1-carboxamide
CID 154833714
4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
CID 120513436
1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-3-[3-(4-methylpyrimidin-2-yl)phenyl]urea
CID 166208148
N-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-1'-carboxamide
CID 167856004

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide (CID 154872827) is 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide is CC(=O)c1ccc2c(c1)CN(C(=O)NCc1cccc(C3(C)NC(=O)NC3=O)c1)C2.
What is the InChIKey of 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is QUPYCBGEBNWHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13(27)15-6-7-16-11-26(12-17(16)9-15)21(30)23-10-14-4-3-5-18(8-14)22(2)19(28)24-20(29)25-22/h3-9H,10-12H2,1-2H3,(H,23,30)(H2,24,25,28,29).
What are the key properties of 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 154872827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).