(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione

C23H30N4O2+2 — CID 9171566

IUPAC(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
SMILESCc1cccc(C[NH+]2CC[NH+](CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)c1
InChIInChI=1S/C23H28N4O2/c1-18-7-6-8-19(15-18)16-25-11-13-26(14-12-25)17-27-21(28)23(2,24-22(27)29)20-9-4-3-5-10-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,29)/p+2/t23-/m1/s1
InChIKeyQTDLPEIVISGNMA-HSZRJFAPSA-P
MW394.52 g/mol
LogP-0.30
Rot. Bonds5

About (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione

(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 9171566) has the molecular formula C23H30N4O2+2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
PubChem CID9171566
Molecular FormulaC23H30N4O2+2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
SMILESCc1cccc(C[NH+]2CC[NH+](CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)c1
InChIInChI=1S/C23H28N4O2/c1-18-7-6-8-19(15-18)16-25-11-13-26(14-12-25)17-27-21(28)23(2,24-22(27)29)20-9-4-3-5-10-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,29)/p+2/t23-/m1/s1
InChIKeyQTDLPEIVISGNMA-HSZRJFAPSA-P
XLogP-0.30
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-3-[(3-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7177858
(5R)-5-methyl-5-phenyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 2641564
(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
5-(4-fluorophenyl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 51259391
(5S)-3-benzyl-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51463779
(5S)-5-methyl-3-[2-(3-methylphenoxy)ethyl]-5-phenylimidazolidine-2,4-dione
CID 2579943
(5R)-3-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455632
(5S)-3-[[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320017
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233234
(5R)-3-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320591
3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 4804422

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione (CID 9171566) is (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione is Cc1cccc(C[NH+]2CC[NH+](CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)c1.
What is the InChIKey of (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is QTDLPEIVISGNMA-HSZRJFAPSA-P. The full InChI is InChI=1S/C23H28N4O2/c1-18-7-6-8-19(15-18)16-25-11-13-26(14-12-25)17-27-21(28)23(2,24-22(27)29)20-9-4-3-5-10-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,29)/p+2/t23-/m1/s1.
What are the key properties of (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione?
(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 394.52 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 9171566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).