(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one

C17H26N2O — CID 156877867

IUPAC(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C=C)C(=O)N1CCN(C)CC1)C(C)C
InChIInChI=1S/C17H26N2O/c1-6-15(14(3)4)8-9-16(7-2)17(20)19-12-10-18(5)11-13-19/h6-9,14H,1-2,10-13H2,3-5H3/b15-8+,16-9+
InChIKeyGXQUMCRIKYRPBT-BVXMOGEKSA-N
MW274.41 g/mol
LogP2.64
Rot. Bonds5

About (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one

(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one (PubChem CID 156877867) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one
PubChem CID156877867
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C=C)C(=O)N1CCN(C)CC1)C(C)C
InChIInChI=1S/C17H26N2O/c1-6-15(14(3)4)8-9-16(7-2)17(20)19-12-10-18(5)11-13-19/h6-9,14H,1-2,10-13H2,3-5H3/b15-8+,16-9+
InChIKeyGXQUMCRIKYRPBT-BVXMOGEKSA-N
XLogP2.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.64
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,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one (CID 156877867) is (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one is C=C/C(=C\C=C(/C=C)C(=O)N1CCN(C)CC1)C(C)C.
What is the InChIKey of (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one?
The InChIKey is GXQUMCRIKYRPBT-BVXMOGEKSA-N. The full InChI is InChI=1S/C17H26N2O/c1-6-15(14(3)4)8-9-16(7-2)17(20)19-12-10-18(5)11-13-19/h6-9,14H,1-2,10-13H2,3-5H3/b15-8+,16-9+.
What are the key properties of (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one?
(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 156877867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).