N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

C18H23N3O4 — CID 7807395

IUPACN-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C18H23N3O4/c1-2-3-20-15(23)16(24)21(17(20)25)10-14(22)19-18-7-11-4-12(8-18)6-13(5-11)9-18/h2,11-13H,1,3-10H2,(H,19,22)
InChIKeyNUGATVWXRFDLPR-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.05
Rot. Bonds5

About N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (PubChem CID 7807395) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
PubChem CID7807395
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C18H23N3O4/c1-2-3-20-15(23)16(24)21(17(20)25)10-14(22)19-18-7-11-4-12(8-18)6-13(5-11)9-18/h2,11-13H,1,3-10H2,(H,19,22)
InChIKeyNUGATVWXRFDLPR-UHFFFAOYSA-N
XLogP1.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (CID 7807395) is N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is C=CCN1C(=O)C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The InChIKey is NUGATVWXRFDLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-3-20-15(23)16(24)21(17(20)25)10-14(22)19-18-7-11-4-12(8-18)6-13(5-11)9-18/h2,11-13H,1,3-10H2,(H,19,22).
What are the key properties of N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide has a molecular weight of 345.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 7807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).