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

C15H27N3O — CID 143240409

IUPACethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one
SMILESCC.[H]/N=C/C(=C\C=C)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H21N3O.C2H6/c1-3-4-12(11-14)5-6-13(17)16-9-7-15(2)8-10-16;1-2/h3-4,11,14H,1,5-10H2,2H3;1-2H3/b12-4-,14-11+;
InChIKeyNCYIEIQPSFNDNC-GNXSBIDOSA-N
MW265.40 g/mol
LogP2.33
Rot. Bonds5

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

ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one (PubChem CID 143240409) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one.

Molecular Properties

Compound Nameethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one
PubChem CID143240409
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Nameethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one
SMILESCC.[H]/N=C/C(=C\C=C)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H21N3O.C2H6/c1-3-4-12(11-14)5-6-13(17)16-9-7-15(2)8-10-16;1-2/h3-4,11,14H,1,5-10H2,2H3;1-2H3/b12-4-,14-11+;
InChIKeyNCYIEIQPSFNDNC-GNXSBIDOSA-N
XLogP2.33
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.33
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 ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
The IUPAC name of ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one (CID 143240409) is ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one.
What is the SMILES notation for ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
The canonical SMILES for ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one is CC.[H]/N=C/C(=C\C=C)CCC(=O)N1CCN(C)CC1.
What is the InChIKey of ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
The InChIKey is NCYIEIQPSFNDNC-GNXSBIDOSA-N. The full InChI is InChI=1S/C13H21N3O.C2H6/c1-3-4-12(11-14)5-6-13(17)16-9-7-15(2)8-10-16;1-2/h3-4,11,14H,1,5-10H2,2H3;1-2H3/b12-4-,14-11+;.
What are the key properties of ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one?
ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one has a molecular weight of 265.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-4-methanimidoyl-1-(4-methylpiperazin-1-yl)hepta-4,6-dien-1-one is sourced from PubChem (CID 143240409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).