5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine

C15H25NO2 — CID 139399562

IUPAC5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine
SMILESC=C(OCC)/C(=C\C1=C(C)CN(C)CCC1)OC
InChIInChI=1S/C15H25NO2/c1-6-18-13(3)15(17-5)10-14-8-7-9-16(4)11-12(14)2/h10H,3,6-9,11H2,1-2,4-5H3/b15-10+
InChIKeyVVDWNDXQIIKHHC-XNTDXEJSSA-N
MW251.37 g/mol
LogP3.11
Rot. Bonds5

About 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine

5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine (PubChem CID 139399562) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine
PubChem CID139399562
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine
SMILESC=C(OCC)/C(=C\C1=C(C)CN(C)CCC1)OC
InChIInChI=1S/C15H25NO2/c1-6-18-13(3)15(17-5)10-14-8-7-9-16(4)11-12(14)2/h10H,3,6-9,11H2,1-2,4-5H3/b15-10+
InChIKeyVVDWNDXQIIKHHC-XNTDXEJSSA-N
XLogP3.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine (CID 139399562) is 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine is C=C(OCC)/C(=C\C1=C(C)CN(C)CCC1)OC.
What is the InChIKey of 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine?
The InChIKey is VVDWNDXQIIKHHC-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H25NO2/c1-6-18-13(3)15(17-5)10-14-8-7-9-16(4)11-12(14)2/h10H,3,6-9,11H2,1-2,4-5H3/b15-10+.
What are the key properties of 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine?
5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine has a molecular weight of 251.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-3-ethoxy-2-methoxybuta-1,3-dienyl]-1,6-dimethyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 139399562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).