2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine

C9H17N3O — CID 167011182

IUPAC2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine
SMILESC=N/C(=N\CC)NC1CCOCC1
InChIInChI=1S/C9H17N3O/c1-3-11-9(10-2)12-8-4-6-13-7-5-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyZRVNDYPACOUDOI-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.83
Rot. Bonds2

About 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine

2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine (PubChem CID 167011182) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine.

Molecular Properties

Compound Name2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine
PubChem CID167011182
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine
SMILESC=N/C(=N\CC)NC1CCOCC1
InChIInChI=1S/C9H17N3O/c1-3-11-9(10-2)12-8-4-6-13-7-5-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyZRVNDYPACOUDOI-UHFFFAOYSA-N
XLogP0.83
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine?
The IUPAC name of 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine (CID 167011182) is 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine.
What is the SMILES notation for 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine?
The canonical SMILES for 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine is C=N/C(=N\CC)NC1CCOCC1.
What is the InChIKey of 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine?
The InChIKey is ZRVNDYPACOUDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-11-9(10-2)12-8-4-6-13-7-5-8/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine?
2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine has a molecular weight of 183.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methylidene-3-(oxan-4-yl)guanidine is sourced from PubChem (CID 167011182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).