1-amino-2-(1,4-dioxepan-6-yl)guanidine

C6H14N4O2 — CID 126996388

IUPAC1-amino-2-(1,4-dioxepan-6-yl)guanidine
SMILESNN/C(N)=N/C1COCCOC1
InChIInChI=1S/C6H14N4O2/c7-6(10-8)9-5-3-11-1-2-12-4-5/h5H,1-4,8H2,(H3,7,9,10)
InChIKeyADFBLIQXQKNHJS-UHFFFAOYSA-N
MW174.20 g/mol
LogP-1.82
Rot. Bonds1

About 1-amino-2-(1,4-dioxepan-6-yl)guanidine

1-amino-2-(1,4-dioxepan-6-yl)guanidine (PubChem CID 126996388) has the molecular formula C6H14N4O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-amino-2-(1,4-dioxepan-6-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(1,4-dioxepan-6-yl)guanidine
PubChem CID126996388
Molecular FormulaC6H14N4O2
Molecular Weight174.20 g/mol
Exact Mass174.11
IUPAC Name1-amino-2-(1,4-dioxepan-6-yl)guanidine
SMILESNN/C(N)=N/C1COCCOC1
InChIInChI=1S/C6H14N4O2/c7-6(10-8)9-5-3-11-1-2-12-4-5/h5H,1-4,8H2,(H3,7,9,10)
InChIKeyADFBLIQXQKNHJS-UHFFFAOYSA-N
XLogP-1.82
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1,4-dioxepan-6-yl)guanidine?
The IUPAC name of 1-amino-2-(1,4-dioxepan-6-yl)guanidine (CID 126996388) is 1-amino-2-(1,4-dioxepan-6-yl)guanidine.
What is the SMILES notation for 1-amino-2-(1,4-dioxepan-6-yl)guanidine?
The canonical SMILES for 1-amino-2-(1,4-dioxepan-6-yl)guanidine is NN/C(N)=N/C1COCCOC1.
What is the InChIKey of 1-amino-2-(1,4-dioxepan-6-yl)guanidine?
The InChIKey is ADFBLIQXQKNHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2/c7-6(10-8)9-5-3-11-1-2-12-4-5/h5H,1-4,8H2,(H3,7,9,10).
What are the key properties of 1-amino-2-(1,4-dioxepan-6-yl)guanidine?
1-amino-2-(1,4-dioxepan-6-yl)guanidine has a molecular weight of 174.20 g/mol, XLogP of -1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,4-dioxepan-6-yl)guanidine is sourced from PubChem (CID 126996388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).