(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione

C24H40N4O2+2 — CID 9172294

IUPAC(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
SMILESCC(C)CC[C@@]1(C)NC(=O)N(C[NH+]2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)C1=O
InChIInChI=1S/C24H38N4O2/c1-18(2)10-11-24(5)22(29)28(23(30)25-24)17-27-14-12-26(13-15-27)16-20-6-8-21(9-7-20)19(3)4/h6-9,18-19H,10-17H2,1-5H3,(H,25,30)/p+2/t24-/m1/s1
InChIKeyAJJVHOFNNHWUIF-XMMPIXPASA-P
MW416.61 g/mol
LogP0.80
Rot. Bonds8

About (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione

(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione (PubChem CID 9172294) has the molecular formula C24H40N4O2+2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
PubChem CID9172294
Molecular FormulaC24H40N4O2+2
Molecular Weight416.61 g/mol
Exact Mass416.31
IUPAC Name(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
SMILESCC(C)CC[C@@]1(C)NC(=O)N(C[NH+]2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)C1=O
InChIInChI=1S/C24H38N4O2/c1-18(2)10-11-24(5)22(29)28(23(30)25-24)17-27-14-12-26(13-15-27)16-20-6-8-21(9-7-20)19(3)4/h6-9,18-19H,10-17H2,1-5H3,(H,25,30)/p+2/t24-/m1/s1
InChIKeyAJJVHOFNNHWUIF-XMMPIXPASA-P
XLogP0.80
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 50.80
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

2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 7180713
2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 4804619
(5R)-3-benzyl-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 7180689
(5R)-5-methyl-5-(3-methylbutyl)-3-[(4-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione
CID 7180813
(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione
CID 9279605
3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 4810317
2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetonitrile
CID 7180691
(5S)-5-methyl-3-(morpholin-4-ium-4-ylmethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7479984
N-benzyl-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180750
3-[2-(2-chlorophenoxy)ethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42965848
2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 4810319
2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 7180650

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione (CID 9172294) is (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione is CC(C)CC[C@@]1(C)NC(=O)N(C[NH+]2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)C1=O.
What is the InChIKey of (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is AJJVHOFNNHWUIF-XMMPIXPASA-P. The full InChI is InChI=1S/C24H38N4O2/c1-18(2)10-11-24(5)22(29)28(23(30)25-24)17-27-14-12-26(13-15-27)16-20-6-8-21(9-7-20)19(3)4/h6-9,18-19H,10-17H2,1-5H3,(H,25,30)/p+2/t24-/m1/s1.
What are the key properties of (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione?
(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 416.61 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 9172294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).