(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione

C20H26ClN4O4+ — CID 8008885

IUPAC(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc(Cl)cc2)NC(=O)N(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O
InChIInChI=1S/C20H25ClN4O4/c1-20(14-4-6-15(21)7-5-14)18(27)25(19(28)22-20)13-23-8-10-24(11-9-23)17(26)16-3-2-12-29-16/h4-7,16H,2-3,8-13H2,1H3,(H,22,28)/p+1/t16-,20+/m0/s1
InChIKeyGMSMXRYTMARWRW-OXJNMPFZSA-O
MW421.91 g/mol
LogP-0.03
Rot. Bonds4

About (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione

(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione (PubChem CID 8008885) has the molecular formula C20H26ClN4O4+ and a molecular weight of 421.91 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
PubChem CID8008885
Molecular FormulaC20H26ClN4O4+
Molecular Weight421.91 g/mol
Exact Mass421.16
IUPAC Name(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
SMILESC[C@]1(c2ccc(Cl)cc2)NC(=O)N(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O
InChIInChI=1S/C20H25ClN4O4/c1-20(14-4-6-15(21)7-5-14)18(27)25(19(28)22-20)13-23-8-10-24(11-9-23)17(26)16-3-2-12-29-16/h4-7,16H,2-3,8-13H2,1H3,(H,22,28)/p+1/t16-,20+/m0/s1
InChIKeyGMSMXRYTMARWRW-OXJNMPFZSA-O
XLogP-0.03
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

5-(4-fluorophenyl)-5-methyl-3-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 55510543
3-[2-(azocan-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 51215204
(5R)-5-(4-chlorophenyl)-5-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 2577171
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 6977914
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclooctylacetamide
CID 2705918
2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(cyclohexylmethyl)acetamide
CID 2577259
(5S)-5-methyl-3-[[(2R)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 8643587
(5S)-5-methyl-3-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 8643575
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 93077111
[4-[3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 171133397
5-(4-chlorophenyl)-5-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 43027801
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione (CID 8008885) is (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione is C[C@]1(c2ccc(Cl)cc2)NC(=O)N(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is GMSMXRYTMARWRW-OXJNMPFZSA-O. The full InChI is InChI=1S/C20H25ClN4O4/c1-20(14-4-6-15(21)7-5-14)18(27)25(19(28)22-20)13-23-8-10-24(11-9-23)17(26)16-3-2-12-29-16/h4-7,16H,2-3,8-13H2,1H3,(H,22,28)/p+1/t16-,20+/m0/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione?
(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 421.91 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 8008885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).