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

C19H32FN3O2 — CID 171811097

IUPAC(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=O)C(F)CC)CC1.CCC
InChIInChI=1S/C16H24FN3O2.C3H8/c1-5-12(3)11-14(18-4)16(22)20-9-7-19(8-10-20)15(21)13(17)6-2;1-3-2/h5,11,13H,4,6-10H2,1-3H3;3H2,1-2H3/b12-5-,14-11-;
InChIKeyPUBLXABYWIRZNK-MSUDWUBSSA-N
MW353.48 g/mol
LogP3.37
Rot. Bonds5

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

(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane (PubChem CID 171811097) has the molecular formula C19H32FN3O2 and a molecular weight of 353.48 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;propane.

Molecular Properties

Compound Name(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane
PubChem CID171811097
Molecular FormulaC19H32FN3O2
Molecular Weight353.48 g/mol
Exact Mass353.25
IUPAC Name(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane
SMILESC=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=O)C(F)CC)CC1.CCC
InChIInChI=1S/C16H24FN3O2.C3H8/c1-5-12(3)11-14(18-4)16(22)20-9-7-19(8-10-20)15(21)13(17)6-2;1-3-2/h5,11,13H,4,6-10H2,1-3H3;3H2,1-2H3/b12-5-,14-11-;
InChIKeyPUBLXABYWIRZNK-MSUDWUBSSA-N
XLogP3.37
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.37
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
(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)-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
(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane
CID 172566054
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 171811581

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;propane?
The IUPAC name of (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane (CID 171811097) is (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane.
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;propane?
The canonical SMILES for (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane is C=N/C(=C\C(C)=C/C)C(=O)N1CCN(C(=O)C(F)CC)CC1.CCC.
What is the InChIKey of (2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane?
The InChIKey is PUBLXABYWIRZNK-MSUDWUBSSA-N. The full InChI is InChI=1S/C16H24FN3O2.C3H8/c1-5-12(3)11-14(18-4)16(22)20-9-7-19(8-10-20)15(21)13(17)6-2;1-3-2/h5,11,13H,4,6-10H2,1-3H3;3H2,1-2H3/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;propane?
(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane has a molecular weight of 353.48 g/mol, XLogP of 3.37, 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;propane is sourced from PubChem (CID 171811097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).