4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde

C11H17N3O — CID 141373384

IUPAC4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde
SMILESC=N/C=C\C(=C/C)N1CCN(C=O)CC1
InChIInChI=1S/C11H17N3O/c1-3-11(4-5-12-2)14-8-6-13(10-15)7-9-14/h3-5,10H,2,6-9H2,1H3/b5-4-,11-3+
InChIKeyJMWJUPNJZDLZME-NEPXUXLISA-N
MW207.28 g/mol
LogP0.88
Rot. Bonds4

About 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde

4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde (PubChem CID 141373384) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde
PubChem CID141373384
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde
SMILESC=N/C=C\C(=C/C)N1CCN(C=O)CC1
InChIInChI=1S/C11H17N3O/c1-3-11(4-5-12-2)14-8-6-13(10-15)7-9-14/h3-5,10H,2,6-9H2,1H3/b5-4-,11-3+
InChIKeyJMWJUPNJZDLZME-NEPXUXLISA-N
XLogP0.88
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde (CID 141373384) is 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde is C=N/C=C\C(=C/C)N1CCN(C=O)CC1.
What is the InChIKey of 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde?
The InChIKey is JMWJUPNJZDLZME-NEPXUXLISA-N. The full InChI is InChI=1S/C11H17N3O/c1-3-11(4-5-12-2)14-8-6-13(10-15)7-9-14/h3-5,10H,2,6-9H2,1H3/b5-4-,11-3+.
What are the key properties of 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde?
4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde has a molecular weight of 207.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 141373384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).