4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one

C16H25N3O2 — CID 171811352

IUPAC4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one
SMILESC=N/C(=C\C(=C/C)C(C)(C)C)C(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C16H25N3O2/c1-7-12(16(2,3)4)10-13(17-5)15(21)19-9-8-18(6)14(20)11-19/h7,10H,5,8-9,11H2,1-4,6H3/b12-7+,13-10-
InChIKeyFJDKNUZSZGHFDG-JRYRHXBOSA-N
MW291.40 g/mol
LogP1.86
Rot. Bonds3

About 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one

4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one (PubChem CID 171811352) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one
PubChem CID171811352
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one
SMILESC=N/C(=C\C(=C/C)C(C)(C)C)C(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C16H25N3O2/c1-7-12(16(2,3)4)10-13(17-5)15(21)19-9-8-18(6)14(20)11-19/h7,10H,5,8-9,11H2,1-4,6H3/b12-7+,13-10-
InChIKeyFJDKNUZSZGHFDG-JRYRHXBOSA-N
XLogP1.86
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.86
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
(3Z)-3-[(E)-2-(ethylideneamino)-3,4,4-trimethylpent-2-enylidene]-1-methylpiperazine-2,5-dione
CID 139417873
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
CID 171811580
(3Z)-3-[(2E,4E)-5-amino-6,6-dimethyl-4-propan-2-ylhepta-2,4-dienylidene]-1-methylpiperazine-2,5-dione
CID 142321585
(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 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one (CID 171811352) is 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one is C=N/C(=C\C(=C/C)C(C)(C)C)C(=O)N1CCN(C)C(=O)C1.
What is the InChIKey of 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one?
The InChIKey is FJDKNUZSZGHFDG-JRYRHXBOSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-7-12(16(2,3)4)10-13(17-5)15(21)19-9-8-18(6)14(20)11-19/h7,10H,5,8-9,11H2,1-4,6H3/b12-7+,13-10-.
What are the key properties of 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one?
4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one has a molecular weight of 291.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-4-tert-butyl-2-(methylideneamino)hexa-2,4-dienoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 171811352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).