(4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one

C19H24N2O2 — CID 59803285

IUPAC(4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one
SMILESCC(=O)N1CCN(CCC(=O)/C=C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H24N2O2/c1-17(22)21-15-13-20(14-16-21)12-11-19(23)10-6-5-9-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3/b9-5+,10-6+
InChIKeyXEZBFKCAGAPZLV-NXZHAISVSA-N
MW312.41 g/mol
LogP2.38
Rot. Bonds6

About (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one

(4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one (PubChem CID 59803285) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one
PubChem CID59803285
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one
SMILESCC(=O)N1CCN(CCC(=O)/C=C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H24N2O2/c1-17(22)21-15-13-20(14-16-21)12-11-19(23)10-6-5-9-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3/b9-5+,10-6+
InChIKeyXEZBFKCAGAPZLV-NXZHAISVSA-N
XLogP2.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
(E)-5-(4-benzylpiperidin-1-yl)-1-(4-methylphenyl)pent-1-en-3-one
CID 59803282
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
5-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69246489
5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69248140
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 2798165
2-methyl-1-[4-[(E)-4-phenylbut-3-enyl]piperazin-1-yl]propan-1-one
CID 110711063
(5E,7E)-8-phenylocta-1,5,7-trien-4-one
CID 100937640
5-(4-benzylpiperidin-1-yl)-1-[4-(trifluoromethyl)phenyl]pent-1-en-3-one
CID 69247813

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one (CID 59803285) is (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one is CC(=O)N1CCN(CCC(=O)/C=C/C=C/c2ccccc2)CC1.
What is the InChIKey of (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one?
The InChIKey is XEZBFKCAGAPZLV-NXZHAISVSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-17(22)21-15-13-20(14-16-21)12-11-19(23)10-6-5-9-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3/b9-5+,10-6+.
What are the key properties of (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one?
(4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one has a molecular weight of 312.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-(4-acetylpiperazin-1-yl)-7-phenylhepta-4,6-dien-3-one is sourced from PubChem (CID 59803285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).