(1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine

C9H19N3O2 — CID 57083362

IUPAC(1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
SMILESCCON/C=C/C(=C/NOC)N(C)C
InChIInChI=1S/C9H19N3O2/c1-5-14-10-7-6-9(12(2)3)8-11-13-4/h6-8,10-11H,5H2,1-4H3/b7-6+,9-8-
InChIKeyAKTHYRODFDEELT-MUIOLIGRSA-N
MW201.27 g/mol
LogP0.60
Rot. Bonds7

About (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine

(1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine (PubChem CID 57083362) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
PubChem CID57083362
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name(1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
SMILESCCON/C=C/C(=C/NOC)N(C)C
InChIInChI=1S/C9H19N3O2/c1-5-14-10-7-6-9(12(2)3)8-11-13-4/h6-8,10-11H,5H2,1-4H3/b7-6+,9-8-
InChIKeyAKTHYRODFDEELT-MUIOLIGRSA-N
XLogP0.60
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine (CID 57083362) is (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine is CCON/C=C/C(=C/NOC)N(C)C.
What is the InChIKey of (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
The InChIKey is AKTHYRODFDEELT-MUIOLIGRSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-5-14-10-7-6-9(12(2)3)8-11-13-4/h6-8,10-11H,5H2,1-4H3/b7-6+,9-8-.
What are the key properties of (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
(1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine has a molecular weight of 201.27 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-N-ethoxy-1-N-methoxy-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 57083362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).