N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide

C21H19N3O6 — CID 40798867

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 40798867) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 40798867
• Molecular Formula: C21H19N3O6
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide
• SMILES: O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O6/c25-18(22-10-13-5-6-16-17(9-13)30-12-29-16)11-24-19(26)21(23-20(24)27)7-8-28-15-4-2-1-3-14(15)21/h1-6,9H,7-8,10-12H2,(H,22,25)(H,23,27)/t21-/m0/s1
• InChIKey: NMGRRLAKAIMOET-NRFANRHFSA-N
• XLogP: 1.26
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide (CID 40798867) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide is O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is NMGRRLAKAIMOET-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-18(22-10-13-5-6-16-17(9-13)30-12-29-16)11-24-19(26)21(23-20(24)27)7-8-28-15-4-2-1-3-14(15)21/h1-6,9H,7-8,10-12H2,(H,22,25)(H,23,27)/t21-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 409.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 40798867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).