N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

C13H18N2O2 — CID 1245925

IUPACN-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(C)noc1C
InChIInChI=1S/C13H18N2O2/c1-6-13(7-2,8-3)14-12(16)11-9(4)15-17-10(11)5/h1H,7-8H2,2-5H3,(H,14,16)
InChIKeyVKHWUJNEOFXHIE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.21
Rot. Bonds4

About N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 1245925) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID1245925
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(C)noc1C
InChIInChI=1S/C13H18N2O2/c1-6-13(7-2,8-3)14-12(16)11-9(4)15-17-10(11)5/h1H,7-8H2,2-5H3,(H,14,16)
InChIKeyVKHWUJNEOFXHIE-UHFFFAOYSA-N
XLogP2.21
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.21
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 N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 1245925) is N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide is C#CC(CC)(CC)NC(=O)c1c(C)noc1C.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is VKHWUJNEOFXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-6-13(7-2,8-3)14-12(16)11-9(4)15-17-10(11)5/h1H,7-8H2,2-5H3,(H,14,16).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1245925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).