(1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine

C9H17N5 — CID 89275674

IUPAC(1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine
SMILESC=N/C(=C(N)\C=C/N)N1CCNCC1
InChIInChI=1S/C9H17N5/c1-12-9(8(11)2-3-10)14-6-4-13-5-7-14/h2-3,13H,1,4-7,10-11H2/b3-2-,9-8-
InChIKeyCUXCGDOGFKFXDN-FUOWLQLWSA-N
MW195.27 g/mol
LogP-0.81
Rot. Bonds3

About (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine

(1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine (PubChem CID 89275674) has the molecular formula C9H17N5 and a molecular weight of 195.27 g/mol. Its IUPAC name is (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine
PubChem CID89275674
Molecular FormulaC9H17N5
Molecular Weight195.27 g/mol
Exact Mass195.15
IUPAC Name(1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine
SMILESC=N/C(=C(N)\C=C/N)N1CCNCC1
InChIInChI=1S/C9H17N5/c1-12-9(8(11)2-3-10)14-6-4-13-5-7-14/h2-3,13H,1,4-7,10-11H2/b3-2-,9-8-
InChIKeyCUXCGDOGFKFXDN-FUOWLQLWSA-N
XLogP-0.81
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine (CID 89275674) is (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine is C=N/C(=C(N)\C=C/N)N1CCNCC1.
What is the InChIKey of (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine?
The InChIKey is CUXCGDOGFKFXDN-FUOWLQLWSA-N. The full InChI is InChI=1S/C9H17N5/c1-12-9(8(11)2-3-10)14-6-4-13-5-7-14/h2-3,13H,1,4-7,10-11H2/b3-2-,9-8-.
What are the key properties of (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine?
(1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine has a molecular weight of 195.27 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-(methylideneamino)-4-piperazin-1-ylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 89275674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).