(1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine

C13H19N3O — CID 155695019

IUPAC(1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine
SMILESC=CC1=C(/C=C(/N)C=C)N2CCNCC2CO1
InChIInChI=1S/C13H19N3O/c1-3-10(14)7-12-13(4-2)17-9-11-8-15-5-6-16(11)12/h3-4,7,11,15H,1-2,5-6,8-9,14H2/b10-7+
InChIKeyXFYMPQWPIAYJEK-JXMROGBWSA-N
MW233.31 g/mol
LogP0.72
Rot. Bonds3

About (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine

(1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine (PubChem CID 155695019) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine
PubChem CID155695019
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine
SMILESC=CC1=C(/C=C(/N)C=C)N2CCNCC2CO1
InChIInChI=1S/C13H19N3O/c1-3-10(14)7-12-13(4-2)17-9-11-8-15-5-6-16(11)12/h3-4,7,11,15H,1-2,5-6,8-9,14H2/b10-7+
InChIKeyXFYMPQWPIAYJEK-JXMROGBWSA-N
XLogP0.72
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine (CID 155695019) is (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine is C=CC1=C(/C=C(/N)C=C)N2CCNCC2CO1.
What is the InChIKey of (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine?
The InChIKey is XFYMPQWPIAYJEK-JXMROGBWSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-10(14)7-12-13(4-2)17-9-11-8-15-5-6-16(11)12/h3-4,7,11,15H,1-2,5-6,8-9,14H2/b10-7+.
What are the key properties of (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine?
(1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine has a molecular weight of 233.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3-ethenyl-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-yl)buta-1,3-dien-2-amine is sourced from PubChem (CID 155695019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).