(2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one

C13H22N2O — CID 20846902

IUPAC(2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CC(C)N(C)CC1C
InChIInChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+
InChIKeyDVCNHRTYSUTLOS-BSWSSELBSA-N
MW222.33 g/mol
LogP1.67
Rot. Bonds2

About (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one (PubChem CID 20846902) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one
PubChem CID20846902
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CC(C)N(C)CC1C
InChIInChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+
InChIKeyDVCNHRTYSUTLOS-BSWSSELBSA-N
XLogP1.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one (CID 20846902) is (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CC(C)N(C)CC1C.
What is the InChIKey of (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is DVCNHRTYSUTLOS-BSWSSELBSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+.
What are the key properties of (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(2,4,5-trimethylpiperazin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 20846902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).