(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione

C22H27N4O3+ — CID 2455632

IUPAC(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
SMILESCOc1ccc(N2CC[NH+](CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C22H26N4O3/c1-22(17-6-4-3-5-7-17)20(27)26(21(28)23-22)16-24-12-14-25(15-13-24)18-8-10-19(29-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,23,28)/p+1/t22-/m1/s1
InChIKeyJQGZPUWKLPQXBL-JOCHJYFZSA-O
MW395.48 g/mol
LogP0.82
Rot. Bonds5

About (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione

(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione (PubChem CID 2455632) has the molecular formula C22H27N4O3+ and a molecular weight of 395.48 g/mol. Its IUPAC name is (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
PubChem CID2455632
Molecular FormulaC22H27N4O3+
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
SMILESCOc1ccc(N2CC[NH+](CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C22H26N4O3/c1-22(17-6-4-3-5-7-17)20(27)26(21(28)23-22)16-24-12-14-25(15-13-24)18-8-10-19(29-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,23,28)/p+1/t22-/m1/s1
InChIKeyJQGZPUWKLPQXBL-JOCHJYFZSA-O
XLogP0.82
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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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
(5S)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455635
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280265
(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
5-(4-tert-butylphenyl)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 55351953
(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9171083
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9171085
(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320017
(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8015413
(5R)-5-ethyl-3-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 9325338
(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
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233234

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione (CID 2455632) is (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione is COc1ccc(N2CC[NH+](CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1.
What is the InChIKey of (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The InChIKey is JQGZPUWKLPQXBL-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H26N4O3/c1-22(17-6-4-3-5-7-17)20(27)26(21(28)23-22)16-24-12-14-25(15-13-24)18-8-10-19(29-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,23,28)/p+1/t22-/m1/s1.
What are the key properties of (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 395.48 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 2455632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).