2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate

C18H20N2O2 — CID 155373647

IUPAC2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC#CC(C)(C)OC(=O)c1cncn1C(C)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-5-11-18(3,4)22-17(21)16-12-19-13-20(16)14(2)15-9-7-6-8-10-15/h6-10,12-14H,1-4H3
InChIKeyUTFTXYQWSBLDBL-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.45
Rot. Bonds4

About 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate

2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 155373647) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID155373647
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC#CC(C)(C)OC(=O)c1cncn1C(C)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-5-11-18(3,4)22-17(21)16-12-19-13-20(16)14(2)15-9-7-6-8-10-15/h6-10,12-14H,1-4H3
InChIKeyUTFTXYQWSBLDBL-UHFFFAOYSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 155373647) is 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate is CC#CC(C)(C)OC(=O)c1cncn1C(C)c1ccccc1.
What is the InChIKey of 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is UTFTXYQWSBLDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-5-11-18(3,4)22-17(21)16-12-19-13-20(16)14(2)15-9-7-6-8-10-15/h6-10,12-14H,1-4H3.
What are the key properties of 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate?
2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155373647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).