1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene

C15H29N3O2 — CID 177361979

IUPAC1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene
SMILESC=C/C(=C\N)N1CCC(=O)NC1=O.C=CC.CC.CC
InChIInChI=1S/C8H11N3O2.C3H6.2C2H6/c1-2-6(5-9)11-4-3-7(12)10-8(11)13;1-3-2;2*1-2/h2,5H,1,3-4,9H2,(H,10,12,13);3H,1H2,2H3;2*1-2H3/b6-5+;;;
InChIKeyQVVROIHYQPCSMS-FWMLTEASSA-N
MW283.42 g/mol
LogP3.16
Rot. Bonds2

About 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene

1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene (PubChem CID 177361979) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene.

Molecular Properties

Compound Name1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene
PubChem CID177361979
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene
SMILESC=C/C(=C\N)N1CCC(=O)NC1=O.C=CC.CC.CC
InChIInChI=1S/C8H11N3O2.C3H6.2C2H6/c1-2-6(5-9)11-4-3-7(12)10-8(11)13;1-3-2;2*1-2/h2,5H,1,3-4,9H2,(H,10,12,13);3H,1H2,2H3;2*1-2H3/b6-5+;;;
InChIKeyQVVROIHYQPCSMS-FWMLTEASSA-N
XLogP3.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9a-Dihydropyrido[1,2-a]pyrimidine-2,4-dione
CID 351417
1-[(3Z)-4-fluoropenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 144982590
N-(3-butan-2-yl-2-oxo-1,6-dihydropyrimidin-6-yl)acetamide
CID 123583440
1-[(E)-but-2-en-2-yl]-1,3-diazinane-2,4-dione
CID 156707021
N-[(1Z)-buta-1,3-dienyl]-N-(3-methyl-1,3-diazinan-4-yl)prop-2-enamide;ethane
CID 156737847
ethane;N-(3-methyl-1,3-diazinan-4-yl)-N-[(Z)-prop-1-enyl]prop-2-enamide
CID 156737866
1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane
CID 166112620
1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
CID 167250267
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-diazinane-2,4-dione
CID 167250435
1-(6-oxo-1H-pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 169831203
1-(1-Ethyl-1-methylpyrrol-1-ium-2-yl)-1,3-diazinane-2,4-dione
CID 170703555
ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one
CID 171083949

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene?
The IUPAC name of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene (CID 177361979) is 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene.
What is the SMILES notation for 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene?
The canonical SMILES for 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene is C=C/C(=C\N)N1CCC(=O)NC1=O.C=CC.CC.CC.
What is the InChIKey of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene?
The InChIKey is QVVROIHYQPCSMS-FWMLTEASSA-N. The full InChI is InChI=1S/C8H11N3O2.C3H6.2C2H6/c1-2-6(5-9)11-4-3-7(12)10-8(11)13;1-3-2;2*1-2/h2,5H,1,3-4,9H2,(H,10,12,13);3H,1H2,2H3;2*1-2H3/b6-5+;;;.
What are the key properties of 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene?
1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene has a molecular weight of 283.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-aminobuta-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane;prop-1-ene is sourced from PubChem (CID 177361979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).