(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one

C16H24FN3O2 — CID 171811098

IUPAC(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=O)C(F)CC)CC1
InChIInChI=1S/C16H24FN3O2/c1-5-12(3)11-14(18-4)16(22)20-9-7-19(8-10-20)15(21)13(17)6-2/h5,11,13H,4,6-10H2,1-3H3/b12-5-,14-11-
InChIKeyDJACWVVADJKLFC-FPFXXPPLSA-N
MW309.39 g/mol
LogP1.96
Rot. Bonds5

About (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one

(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one (PubChem CID 171811098) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one
PubChem CID171811098
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=O)C(F)CC)CC1
InChIInChI=1S/C16H24FN3O2/c1-5-12(3)11-14(18-4)16(22)20-9-7-19(8-10-20)15(21)13(17)6-2/h5,11,13H,4,6-10H2,1-3H3/b12-5-,14-11-
InChIKeyDJACWVVADJKLFC-FPFXXPPLSA-N
XLogP1.96
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.96
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

(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
(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane
CID 171811097
4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one
CID 171811352
(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane
CID 171811444
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
CID 171811580
(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one
CID 171811445
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 171811581
(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one
CID 172566055

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one?
The IUPAC name of (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one (CID 171811098) is (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one.
What is the SMILES notation for (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one?
The canonical SMILES for (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one is C=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=O)C(F)CC)CC1.
What is the InChIKey of (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one?
The InChIKey is DJACWVVADJKLFC-FPFXXPPLSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-5-12(3)11-14(18-4)16(22)20-9-7-19(8-10-20)15(21)13(17)6-2/h5,11,13H,4,6-10H2,1-3H3/b12-5-,14-11-.
What are the key properties of (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one?
(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one has a molecular weight of 309.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one is sourced from PubChem (CID 171811098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).