(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one

C19H22N2O — CID 138489516

IUPAC(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one
SMILESC#Cc1ccc(/C(C)=C/C(=N\C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O/c1-4-16-8-10-17(11-9-16)15(2)14-18(20-3)19(22)21-12-6-5-7-13-21/h1,8-11,14H,5-7,12-13H2,2-3H3/b15-14+,20-18+
InChIKeyIEUCWPIWGOGYGD-APFPQQRPSA-N
MW294.40 g/mol
LogP3.15
Rot. Bonds3

About (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one

(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one (PubChem CID 138489516) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one
PubChem CID138489516
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one
SMILESC#Cc1ccc(/C(C)=C/C(=N\C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O/c1-4-16-8-10-17(11-9-16)15(2)14-18(20-3)19(22)21-12-6-5-7-13-21/h1,8-11,14H,5-7,12-13H2,2-3H3/b15-14+,20-18+
InChIKeyIEUCWPIWGOGYGD-APFPQQRPSA-N
XLogP3.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one?
The IUPAC name of (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one (CID 138489516) is (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one.
What is the SMILES notation for (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one?
The canonical SMILES for (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one is C#Cc1ccc(/C(C)=C/C(=N\C)C(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one?
The InChIKey is IEUCWPIWGOGYGD-APFPQQRPSA-N. The full InChI is InChI=1S/C19H22N2O/c1-4-16-8-10-17(11-9-16)15(2)14-18(20-3)19(22)21-12-6-5-7-13-21/h1,8-11,14H,5-7,12-13H2,2-3H3/b15-14+,20-18+.
What are the key properties of (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one?
(E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one has a molecular weight of 294.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethynylphenyl)-2-methylimino-1-piperidin-1-ylpent-3-en-1-one is sourced from PubChem (CID 138489516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).