(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one

C13H21N3O — CID 143240410

IUPAC(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one
SMILES[H]/N=C/C(=C\C=C)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H21N3O/c1-3-4-12(11-14)5-6-13(17)16-9-7-15(2)8-10-16/h3-4,11,14H,1,5-10H2,2H3/b12-4-,14-11+
InChIKeyTZSJBWBJQIFMPG-UWDZAGMPSA-N
MW235.33 g/mol
LogP1.30
Rot. Bonds5

About (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one

(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one (PubChem CID 143240410) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one
PubChem CID143240410
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one
SMILES[H]/N=C/C(=C\C=C)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H21N3O/c1-3-4-12(11-14)5-6-13(17)16-9-7-15(2)8-10-16/h3-4,11,14H,1,5-10H2,2H3/b12-4-,14-11+
InChIKeyTZSJBWBJQIFMPG-UWDZAGMPSA-N
XLogP1.30
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
The IUPAC name of (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one (CID 143240410) is (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one.
What is the SMILES notation for (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
The canonical SMILES for (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one is [H]/N=C/C(=C\C=C)CCC(=O)N1CCN(C)CC1.
What is the InChIKey of (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
The InChIKey is TZSJBWBJQIFMPG-UWDZAGMPSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-4-12(11-14)5-6-13(17)16-9-7-15(2)8-10-16/h3-4,11,14H,1,5-10H2,2H3/b12-4-,14-11+.
What are the key properties of (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one is sourced from PubChem (CID 143240410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).