(1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine

C9H16N4 — CID 143750616

IUPAC(1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine
SMILESC=N/C=C(/N)C(=C)N1CCNCC1
InChIInChI=1S/C9H16N4/c1-8(9(10)7-11-2)13-5-3-12-4-6-13/h7,12H,1-6,10H2/b9-7+
InChIKeyPDOOXZINWLZEHT-VQHVLOKHSA-N
MW180.25 g/mol
LogP-0.09
Rot. Bonds3

About (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine

(1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine (PubChem CID 143750616) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine
PubChem CID143750616
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name(1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine
SMILESC=N/C=C(/N)C(=C)N1CCNCC1
InChIInChI=1S/C9H16N4/c1-8(9(10)7-11-2)13-5-3-12-4-6-13/h7,12H,1-6,10H2/b9-7+
InChIKeyPDOOXZINWLZEHT-VQHVLOKHSA-N
XLogP-0.09
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine (CID 143750616) is (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine is C=N/C=C(/N)C(=C)N1CCNCC1.
What is the InChIKey of (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine?
The InChIKey is PDOOXZINWLZEHT-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16N4/c1-8(9(10)7-11-2)13-5-3-12-4-6-13/h7,12H,1-6,10H2/b9-7+.
What are the key properties of (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine?
(1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine has a molecular weight of 180.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(methylideneamino)-3-piperazin-1-ylbuta-1,3-dien-2-amine is sourced from PubChem (CID 143750616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).