heptane;1-methanimidoyl-4-methoxypyridin-2-imine

C14H25N3O — CID 168894219

IUPACheptane;1-methanimidoyl-4-methoxypyridin-2-imine
SMILESCCCCCCC.[H]/N=C/n1ccc(OC)c/c1=N\[H]
InChIInChI=1S/C7H9N3O.C7H16/c1-11-6-2-3-10(5-8)7(9)4-6;1-3-5-7-6-4-2/h2-5,8-9H,1H3;3-7H2,1-2H3/b8-5+,9-7+;
InChIKeyLGNAVELKNUKZKI-DRQDVJCFSA-N
MW251.37 g/mol
LogP3.41
Rot. Bonds6

About heptane;1-methanimidoyl-4-methoxypyridin-2-imine

heptane;1-methanimidoyl-4-methoxypyridin-2-imine (PubChem CID 168894219) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is heptane;1-methanimidoyl-4-methoxypyridin-2-imine.

Molecular Properties

Compound Nameheptane;1-methanimidoyl-4-methoxypyridin-2-imine
PubChem CID168894219
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Nameheptane;1-methanimidoyl-4-methoxypyridin-2-imine
SMILESCCCCCCC.[H]/N=C/n1ccc(OC)c/c1=N\[H]
InChIInChI=1S/C7H9N3O.C7H16/c1-11-6-2-3-10(5-8)7(9)4-6;1-3-5-7-6-4-2/h2-5,8-9H,1H3;3-7H2,1-2H3/b8-5+,9-7+;
InChIKeyLGNAVELKNUKZKI-DRQDVJCFSA-N
XLogP3.41
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-Ethyl-5-methoxypyridin-2-imine
CID 146663935
4-Methoxy-1-methylpyridin-2-imine
CID 155448001
1-Methanimidoyl-4-methoxypyridin-2-imine;methylcyclohexane
CID 168893760
1-Methanimidoyl-5-methoxypyridin-2-imine
CID 145588591
1-Methanimidoyl-4-methoxypyridin-2-imine
CID 168893761

Frequently Asked Questions

What is the IUPAC name of heptane;1-methanimidoyl-4-methoxypyridin-2-imine?
The IUPAC name of heptane;1-methanimidoyl-4-methoxypyridin-2-imine (CID 168894219) is heptane;1-methanimidoyl-4-methoxypyridin-2-imine.
What is the SMILES notation for heptane;1-methanimidoyl-4-methoxypyridin-2-imine?
The canonical SMILES for heptane;1-methanimidoyl-4-methoxypyridin-2-imine is CCCCCCC.[H]/N=C/n1ccc(OC)c/c1=N\[H].
What is the InChIKey of heptane;1-methanimidoyl-4-methoxypyridin-2-imine?
The InChIKey is LGNAVELKNUKZKI-DRQDVJCFSA-N. The full InChI is InChI=1S/C7H9N3O.C7H16/c1-11-6-2-3-10(5-8)7(9)4-6;1-3-5-7-6-4-2/h2-5,8-9H,1H3;3-7H2,1-2H3/b8-5+,9-7+;.
What are the key properties of heptane;1-methanimidoyl-4-methoxypyridin-2-imine?
heptane;1-methanimidoyl-4-methoxypyridin-2-imine has a molecular weight of 251.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;1-methanimidoyl-4-methoxypyridin-2-imine is sourced from PubChem (CID 168894219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).