1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide

C17H17N3O3 — CID 143990752

IUPAC1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(C#CC3NC(=O)NC3=O)cc2)CCC1
InChIInChI=1S/C17H17N3O3/c1-18-15(22)17(9-2-10-17)12-6-3-11(4-7-12)5-8-13-14(21)20-16(23)19-13/h3-4,6-7,13H,2,9-10H2,1H3,(H,18,22)(H2,19,20,21,23)
InChIKeyNGACRYALTAIACZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.41
Rot. Bonds2

About 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide

1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide (PubChem CID 143990752) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide
PubChem CID143990752
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(C#CC3NC(=O)NC3=O)cc2)CCC1
InChIInChI=1S/C17H17N3O3/c1-18-15(22)17(9-2-10-17)12-6-3-11(4-7-12)5-8-13-14(21)20-16(23)19-13/h3-4,6-7,13H,2,9-10H2,1H3,(H,18,22)(H2,19,20,21,23)
InChIKeyNGACRYALTAIACZ-UHFFFAOYSA-N
XLogP0.41
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide (CID 143990752) is 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide is CNC(=O)C1(c2ccc(C#CC3NC(=O)NC3=O)cc2)CCC1.
What is the InChIKey of 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide?
The InChIKey is NGACRYALTAIACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-18-15(22)17(9-2-10-17)12-6-3-11(4-7-12)5-8-13-14(21)20-16(23)19-13/h3-4,6-7,13H,2,9-10H2,1H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide?
1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dioxoimidazolidin-4-yl)ethynyl]phenyl]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 143990752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).