N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide

C22H21ClN4O6 — CID 55964678

About N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide

N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide (PubChem CID 55964678) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide
• PubChem CID: 55964678
• Molecular Formula: C22H21ClN4O6
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide
• SMILES: O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
• InChI: InChI=1S/C22H21ClN4O6/c23-16-9-13(10-17-21(16)33-8-7-32-17)11-19(29)26-15-3-1-14(2-4-15)25-18(28)5-6-27-20(30)12-24-22(27)31/h1-4,9-10H,5-8,11-12H2,(H,24,31)(H,25,28)(H,26,29)
• InChIKey: PUMKFCJSCCRGEM-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide?

The IUPAC name of N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide (CID 55964678) is N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide.

What is the SMILES notation for N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide?

The canonical SMILES for N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide is O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1.

What is the InChIKey of N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide?

The InChIKey is PUMKFCJSCCRGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c23-16-9-13(10-17-21(16)33-8-7-32-17)11-19(29)26-15-3-1-14(2-4-15)25-18(28)5-6-27-20(30)12-24-22(27)31/h1-4,9-10H,5-8,11-12H2,(H,24,31)(H,25,28)(H,26,29).

What are the key properties of N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide?

N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide has a molecular weight of 472.89 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]phenyl]-3-(2,5-dioxoimidazolidin-1-yl)propanamide is sourced from PubChem (CID 55964678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).