(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H21N3O6 — CID 25442262

IUPAC(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C26H21N3O6/c30-22(27-23(31)21-16-34-19-13-7-8-14-20(19)35-21)15-29-24(32)26(28-25(29)33,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,28,33)(H,27,30,31)/t21-/m0/s1
InChIKeyFAHIBVWPJACITH-NRFANRHFSA-N
MW471.47 g/mol
LogP1.96
Rot. Bonds5

About (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25442262) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID25442262
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C26H21N3O6/c30-22(27-23(31)21-16-34-19-13-7-8-14-20(19)35-21)15-29-24(32)26(28-25(29)33,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,28,33)(H,27,30,31)/t21-/m0/s1
InChIKeyFAHIBVWPJACITH-NRFANRHFSA-N
XLogP1.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40860589
N-(1,3-benzodioxol-5-yl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 2369441
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 2100046
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3R)-N-[2-(1-adamantylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8513294
(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 6599199
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2691233
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(4-methylphenyl)acetamide
CID 84601269
N-(2-bromophenyl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 4045289
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 40972586

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25442262) is (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FAHIBVWPJACITH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21N3O6/c30-22(27-23(31)21-16-34-19-13-7-8-14-20(19)35-21)15-29-24(32)26(28-25(29)33,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,28,33)(H,27,30,31)/t21-/m0/s1.
What are the key properties of (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 471.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25442262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).