N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C21H20N4O7 — CID 17488845

About N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17488845) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 17488845
• Molecular Formula: C21H20N4O7
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.13
• IUPAC Name: N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cccc(C2(C)NC(=O)N(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C2=O)c1
• InChI: InChI=1S/C21H20N4O7/c1-21(13-4-3-5-14(9-13)30-2)19(28)25(20(29)23-21)24-17(26)10-22-18(27)12-6-7-15-16(8-12)32-11-31-15/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,26)
• InChIKey: BGRGHOJGSZZLGA-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 17488845) is N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1cccc(C2(C)NC(=O)N(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C2=O)c1.

What is the InChIKey of N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is BGRGHOJGSZZLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-21(13-4-3-5-14(9-13)30-2)19(28)25(20(29)23-21)24-17(26)10-22-18(27)12-6-7-15-16(8-12)32-11-31-15/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,26).

What are the key properties of N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17488845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).