hexane;1-methanimidoyl-4-methoxypiperidin-2-imine

C13H27N3O — CID 168894284

IUPAChexane;1-methanimidoyl-4-methoxypiperidin-2-imine
SMILESCCCCCC.[H]/N=C/N1CCC(OC)C/C1=N\[H]
InChIInChI=1S/C7H13N3O.C6H14/c1-11-6-2-3-10(5-8)7(9)4-6;1-3-5-6-4-2/h5-6,8-9H,2-4H2,1H3;3-6H2,1-2H3/b8-5+,9-7+;
InChIKeyVEQUOYLOEMAWFA-DRQDVJCFSA-N
MW241.38 g/mol
LogP3.27
Rot. Bonds5

About hexane;1-methanimidoyl-4-methoxypiperidin-2-imine

hexane;1-methanimidoyl-4-methoxypiperidin-2-imine (PubChem CID 168894284) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is hexane;1-methanimidoyl-4-methoxypiperidin-2-imine.

Molecular Properties

Compound Namehexane;1-methanimidoyl-4-methoxypiperidin-2-imine
PubChem CID168894284
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Namehexane;1-methanimidoyl-4-methoxypiperidin-2-imine
SMILESCCCCCC.[H]/N=C/N1CCC(OC)C/C1=N\[H]
InChIInChI=1S/C7H13N3O.C6H14/c1-11-6-2-3-10(5-8)7(9)4-6;1-3-5-6-4-2/h5-6,8-9H,2-4H2,1H3;3-6H2,1-2H3/b8-5+,9-7+;
InChIKeyVEQUOYLOEMAWFA-DRQDVJCFSA-N
XLogP3.27
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexane;1-methanimidoyl-4-methoxypiperidin-2-imine?
The IUPAC name of hexane;1-methanimidoyl-4-methoxypiperidin-2-imine (CID 168894284) is hexane;1-methanimidoyl-4-methoxypiperidin-2-imine.
What is the SMILES notation for hexane;1-methanimidoyl-4-methoxypiperidin-2-imine?
The canonical SMILES for hexane;1-methanimidoyl-4-methoxypiperidin-2-imine is CCCCCC.[H]/N=C/N1CCC(OC)C/C1=N\[H].
What is the InChIKey of hexane;1-methanimidoyl-4-methoxypiperidin-2-imine?
The InChIKey is VEQUOYLOEMAWFA-DRQDVJCFSA-N. The full InChI is InChI=1S/C7H13N3O.C6H14/c1-11-6-2-3-10(5-8)7(9)4-6;1-3-5-6-4-2/h5-6,8-9H,2-4H2,1H3;3-6H2,1-2H3/b8-5+,9-7+;.
What are the key properties of hexane;1-methanimidoyl-4-methoxypiperidin-2-imine?
hexane;1-methanimidoyl-4-methoxypiperidin-2-imine has a molecular weight of 241.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1-methanimidoyl-4-methoxypiperidin-2-imine is sourced from PubChem (CID 168894284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).