(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane

C18H31N3O — CID 171811580

IUPAC(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=C)C)CC1.CCC
InChIInChI=1S/C15H23N3O.C3H8/c1-6-13(4)11-14(16-5)15(19)18-9-7-17(8-10-18)12(2)3;1-3-2/h6,11H,2,5,7-10H2,1,3-4H3;3H2,1-2H3/b13-6-,14-11-;
InChIKeyYFVRJAANMFUCHO-WXFGZMFZSA-N
MW305.47 g/mol
LogP3.63
Rot. Bonds4

About (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane

(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane (PubChem CID 171811580) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane.

Molecular Properties

Compound Name(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
PubChem CID171811580
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=C)C)CC1.CCC
InChIInChI=1S/C15H23N3O.C3H8/c1-6-13(4)11-14(16-5)15(19)18-9-7-17(8-10-18)12(2)3;1-3-2/h6,11H,2,5,7-10H2,1,3-4H3;3H2,1-2H3/b13-6-,14-11-;
InChIKeyYFVRJAANMFUCHO-WXFGZMFZSA-N
XLogP3.63
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one
CID 171811098
1,6-Dimethyl-3-(methylideneamino)-5-propan-2-ylpyridin-2-one
CID 23391959
1-Ethyl-3-isocyano-5,6-dimethylpyridin-2-one
CID 23587855
(E)-1-[4-[(1E)-3-methyl-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]piperazin-1-yl]pent-2-en-1-one
CID 89730091
1-[4-(5,6-Dimethylidene-3-pyridinyl)piperazin-1-yl]ethanone
CID 123215190
3-Amino-5-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-2-one
CID 130267766
3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one
CID 137457795
(3E,5E)-3-ethenyl-6-(4-prop-2-enoylpiperazin-1-yl)octa-3,5,7-trien-2-one
CID 139520036
(5Z)-1,4-dimethyl-5-(2-methylprop-2-enylidene)piperazin-2-one;ethane
CID 153556868
2,9-Dimethyl-3,4,6,7-tetrahydropyrazino[1,2-a]azepin-1-one
CID 153556884
(3E,6E)-3-[(4E)-4-ethenylhepta-4,6-dien-3-ylidene]-4-ethyl-1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylidene-6-prop-2-enylidenepiperazin-2-one
CID 153599215
1-Butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one
CID 163526656

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
The IUPAC name of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane (CID 171811580) is (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane.
What is the SMILES notation for (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
The canonical SMILES for (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane is C=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=C)C)CC1.CCC.
What is the InChIKey of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
The InChIKey is YFVRJAANMFUCHO-WXFGZMFZSA-N. The full InChI is InChI=1S/C15H23N3O.C3H8/c1-6-13(4)11-14(16-5)15(19)18-9-7-17(8-10-18)12(2)3;1-3-2/h6,11H,2,5,7-10H2,1,3-4H3;3H2,1-2H3/b13-6-,14-11-;.
What are the key properties of (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane?
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane has a molecular weight of 305.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane is sourced from PubChem (CID 171811580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).