1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

C20H21N3O5 — CID 7800277

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESC[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H21N3O5/c1-12-6-2-5-9-15(12)23-19(27)18(26)22(20(23)28)11-10-21-16(24)13-7-3-4-8-14(13)17(21)25/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3/t12-,15-/m0/s1
InChIKeyDTVJOYQOOYHEIP-WFASDCNBSA-N
MW383.40 g/mol
LogP1.65
Rot. Bonds4

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (PubChem CID 7800277) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
PubChem CID7800277
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
SMILESC[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H21N3O5/c1-12-6-2-5-9-15(12)23-19(27)18(26)22(20(23)28)11-10-21-16(24)13-7-3-4-8-14(13)17(21)25/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3/t12-,15-/m0/s1
InChIKeyDTVJOYQOOYHEIP-WFASDCNBSA-N
XLogP1.65
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-2-methylcyclohexyl]-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4,5-trione
CID 7799803
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
1-[(4-chlorophenyl)methyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800249
1-[(4-chlorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800251
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-phenylacetamide
CID 7800483
2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 7800406
N-[2,6-di(propan-2-yl)phenyl]-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7799973
N-(2,6-dimethylphenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800366
N-(2,6-dimethylphenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800363
N-methyl-2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800024
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 119926222
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione (CID 7800277) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is C[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
The InChIKey is DTVJOYQOOYHEIP-WFASDCNBSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-6-2-5-9-15(12)23-19(27)18(26)22(20(23)28)11-10-21-16(24)13-7-3-4-8-14(13)17(21)25/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione has a molecular weight of 383.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7800277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).