2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine

C14H22N2O — CID 91319282

IUPAC2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C(\C)C1=C(OC(C)C(C)C)CCC=C/C1=N\[H]
InChIInChI=1S/C14H22N2O/c1-9(2)11(4)17-13-8-6-5-7-12(16)14(13)10(3)15/h5,7,9,11,15-16H,6,8H2,1-4H3/b15-10+,16-12+
InChIKeyGKNZJZQRVSFLTH-NCZFFCEISA-N
MW234.34 g/mol
LogP3.71
Rot. Bonds4

About 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine

2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine (PubChem CID 91319282) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine
PubChem CID91319282
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C(\C)C1=C(OC(C)C(C)C)CCC=C/C1=N\[H]
InChIInChI=1S/C14H22N2O/c1-9(2)11(4)17-13-8-6-5-7-12(16)14(13)10(3)15/h5,7,9,11,15-16H,6,8H2,1-4H3/b15-10+,16-12+
InChIKeyGKNZJZQRVSFLTH-NCZFFCEISA-N
XLogP3.71
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine
CID 91242266
3-(2-Methylpropoxy)cyclohepta-2,6-dien-1-imine
CID 123216771
(2E,7Z)-3-(2-methylpropoxy)cycloocta-2,7-dien-1-imine
CID 123382483
3-Methoxy-4-methylcyclohepta-2,6-dien-1-imine
CID 123985714

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine?
The IUPAC name of 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine (CID 91319282) is 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine?
The canonical SMILES for 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine is [H]/N=C(\C)C1=C(OC(C)C(C)C)CCC=C/C1=N\[H].
What is the InChIKey of 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine?
The InChIKey is GKNZJZQRVSFLTH-NCZFFCEISA-N. The full InChI is InChI=1S/C14H22N2O/c1-9(2)11(4)17-13-8-6-5-7-12(16)14(13)10(3)15/h5,7,9,11,15-16H,6,8H2,1-4H3/b15-10+,16-12+.
What are the key properties of 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine?
2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine has a molecular weight of 234.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-3-(3-methylbutan-2-yloxy)cyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 91319282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).