2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate

C17H20N2O3 — CID 75450735

IUPAC2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate
SMILESC#CCC(C)(C)COC(=O)c1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C17H20N2O3/c1-4-9-17(2,3)12-22-15(20)13-5-7-14(8-6-13)19-11-10-18-16(19)21/h1,5-8H,9-12H2,2-3H3,(H,18,21)
InChIKeyMEJHMYDDPWBWBK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.42
Rot. Bonds5

About 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate

2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate (PubChem CID 75450735) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate.

Molecular Properties

Compound Name2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate
PubChem CID75450735
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate
SMILESC#CCC(C)(C)COC(=O)c1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C17H20N2O3/c1-4-9-17(2,3)12-22-15(20)13-5-7-14(8-6-13)19-11-10-18-16(19)21/h1,5-8H,9-12H2,2-3H3,(H,18,21)
InChIKeyMEJHMYDDPWBWBK-UHFFFAOYSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate?
The IUPAC name of 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate (CID 75450735) is 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate.
What is the SMILES notation for 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate?
The canonical SMILES for 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate is C#CCC(C)(C)COC(=O)c1ccc(N2CCNC2=O)cc1.
What is the InChIKey of 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate?
The InChIKey is MEJHMYDDPWBWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-9-17(2,3)12-22-15(20)13-5-7-14(8-6-13)19-11-10-18-16(19)21/h1,5-8H,9-12H2,2-3H3,(H,18,21).
What are the key properties of 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate?
2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate has a molecular weight of 300.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpent-4-ynyl 4-(2-oxoimidazolidin-1-yl)benzoate is sourced from PubChem (CID 75450735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).