1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione

C12H17N3O2 — CID 174170040

IUPAC1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C\N(C)/C(=C\C)N1CCC(=O)NC1=O
InChIInChI=1S/C12H17N3O2/c1-4-6-8-14(3)11(5-2)15-9-7-10(16)13-12(15)17/h4-6,8H,1,7,9H2,2-3H3,(H,13,16,17)/b8-6-,11-5+
InChIKeyYGVUKMBIIAHXLN-QHPKLMRPSA-N
MW235.29 g/mol
LogP1.42
Rot. Bonds4

About 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione

1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione (PubChem CID 174170040) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione
PubChem CID174170040
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C\N(C)/C(=C\C)N1CCC(=O)NC1=O
InChIInChI=1S/C12H17N3O2/c1-4-6-8-14(3)11(5-2)15-9-7-10(16)13-12(15)17/h4-6,8H,1,7,9H2,2-3H3,(H,13,16,17)/b8-6-,11-5+
InChIKeyYGVUKMBIIAHXLN-QHPKLMRPSA-N
XLogP1.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione (CID 174170040) is 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione is C=C/C=C\N(C)/C(=C\C)N1CCC(=O)NC1=O.
What is the InChIKey of 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is YGVUKMBIIAHXLN-QHPKLMRPSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-6-8-14(3)11(5-2)15-9-7-10(16)13-12(15)17/h4-6,8H,1,7,9H2,2-3H3,(H,13,16,17)/b8-6-,11-5+.
What are the key properties of 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione?
1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 235.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[[(1Z)-buta-1,3-dienyl]-methylamino]prop-1-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 174170040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).