(E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one

C18H27N3O — CID 138666165

IUPAC(E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one
SMILESC=N/C(C)=C(\C)C(C(=O)N1CCN/C(=C\C(=C)C)C1)=C(C)C
InChIInChI=1S/C18H27N3O/c1-12(2)10-16-11-21(9-8-20-16)18(22)17(13(3)4)14(5)15(6)19-7/h10,20H,1,7-9,11H2,2-6H3/b15-14+,16-10-
InChIKeyLEVUFSLZGLWXIV-YGBWCCCNSA-N
MW301.43 g/mol
LogP3.21
Rot. Bonds4

About (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one

(E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one (PubChem CID 138666165) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one
PubChem CID138666165
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one
SMILESC=N/C(C)=C(\C)C(C(=O)N1CCN/C(=C\C(=C)C)C1)=C(C)C
InChIInChI=1S/C18H27N3O/c1-12(2)10-16-11-21(9-8-20-16)18(22)17(13(3)4)14(5)15(6)19-7/h10,20H,1,7-9,11H2,2-6H3/b15-14+,16-10-
InChIKeyLEVUFSLZGLWXIV-YGBWCCCNSA-N
XLogP3.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-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)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one?
The IUPAC name of (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one (CID 138666165) is (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one.
What is the SMILES notation for (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one?
The canonical SMILES for (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one is C=N/C(C)=C(\C)C(C(=O)N1CCN/C(=C\C(=C)C)C1)=C(C)C.
What is the InChIKey of (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one?
The InChIKey is LEVUFSLZGLWXIV-YGBWCCCNSA-N. The full InChI is InChI=1S/C18H27N3O/c1-12(2)10-16-11-21(9-8-20-16)18(22)17(13(3)4)14(5)15(6)19-7/h10,20H,1,7-9,11H2,2-6H3/b15-14+,16-10-.
What are the key properties of (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one?
(E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one has a molecular weight of 301.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(methylideneamino)-1-[(3Z)-3-(2-methylprop-2-enylidene)piperazin-1-yl]-2-propan-2-ylidenepent-3-en-1-one is sourced from PubChem (CID 138666165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).