prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate

C18H19NO3 — CID 2282522

IUPACprop-2-ynyl 2-benzamido-2-cyclohexylideneacetate
SMILESC#CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1
InChIInChI=1S/C18H19NO3/c1-2-13-22-18(21)16(14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h1,4,7-8,11-12H,3,5-6,9-10,13H2,(H,19,20)
InChIKeyZIZVJVHQPRGCFX-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.81
Rot. Bonds4

About prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate

prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate (PubChem CID 2282522) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-benzamido-2-cyclohexylideneacetate
PubChem CID2282522
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameprop-2-ynyl 2-benzamido-2-cyclohexylideneacetate
SMILESC#CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1
InChIInChI=1S/C18H19NO3/c1-2-13-22-18(21)16(14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h1,4,7-8,11-12H,3,5-6,9-10,13H2,(H,19,20)
InChIKeyZIZVJVHQPRGCFX-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5338179
CID 5338179
CID 5369686
CID 5369686
CID 5719594
CID 5719594
CID 2737848
CID 2737848
CID 9550229
CID 9550229
CID 657545
CID 657545
CID 677972
CID 677972
CID 641183
CID 641183
CID 739172
CID 739172
CID 759162
CID 759162
CID 1475736
CID 1475736
CID 1483062
CID 1483062

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate?
The IUPAC name of prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate (CID 2282522) is prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate.
What is the SMILES notation for prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate?
The canonical SMILES for prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate is C#CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1.
What is the InChIKey of prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate?
The InChIKey is ZIZVJVHQPRGCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-13-22-18(21)16(14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h1,4,7-8,11-12H,3,5-6,9-10,13H2,(H,19,20).
What are the key properties of prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate?
prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate has a molecular weight of 297.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-benzamido-2-cyclohexylideneacetate is sourced from PubChem (CID 2282522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).