(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

C23H27N4O4+ — CID 2575611

IUPAC(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H26N4O4/c1-23(17-7-8-19-20(15-17)31-14-13-30-19)21(28)27(22(29)24-23)16-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,29)/p+1/t23-/m0/s1
InChIKeyWWDBOGNLOYSKPO-QHCPKHFHSA-O
MW423.49 g/mol
LogP0.59
Rot. Bonds4

About (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione

(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (PubChem CID 2575611) has the molecular formula C23H27N4O4+ and a molecular weight of 423.49 g/mol. Its IUPAC name is (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
PubChem CID2575611
Molecular FormulaC23H27N4O4+
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H26N4O4/c1-23(17-7-8-19-20(15-17)31-14-13-30-19)21(28)27(22(29)24-23)16-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,29)/p+1/t23-/m0/s1
InChIKeyWWDBOGNLOYSKPO-QHCPKHFHSA-O
XLogP0.59
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-5-methyl-5-phenyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2641564
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 7832864
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(2-methylpropyl)imidazolidine-2,4-dione
CID 17480412
2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 7962287
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280627
(5S)-3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 2571204
3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 4780986
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 18087052
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280265
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 7595171
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7484126

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione (CID 2575611) is (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(C[NH+]2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is WWDBOGNLOYSKPO-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H26N4O4/c1-23(17-7-8-19-20(15-17)31-14-13-30-19)21(28)27(22(29)24-23)16-25-9-11-26(12-10-25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,29)/p+1/t23-/m0/s1.
What are the key properties of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 423.49 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2575611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).