N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide

C9H17N3O2 — CID 131062553

IUPACN'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide
SMILESCC/N=C(\N)N1C2COCC1COC2
InChIInChI=1S/C9H17N3O2/c1-2-11-9(10)12-7-3-13-5-8(12)6-14-4-7/h7-8H,2-6H2,1H3,(H2,10,11)
InChIKeySJFOEXIZIFVOTQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.58
Rot. Bonds1

About N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide

N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide (PubChem CID 131062553) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide
PubChem CID131062553
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC NameN'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide
SMILESCC/N=C(\N)N1C2COCC1COC2
InChIInChI=1S/C9H17N3O2/c1-2-11-9(10)12-7-3-13-5-8(12)6-14-4-7/h7-8H,2-6H2,1H3,(H2,10,11)
InChIKeySJFOEXIZIFVOTQ-UHFFFAOYSA-N
XLogP-0.58
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide?
The IUPAC name of N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide (CID 131062553) is N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide.
What is the SMILES notation for N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide?
The canonical SMILES for N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide is CC/N=C(\N)N1C2COCC1COC2.
What is the InChIKey of N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide?
The InChIKey is SJFOEXIZIFVOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-2-11-9(10)12-7-3-13-5-8(12)6-14-4-7/h7-8H,2-6H2,1H3,(H2,10,11).
What are the key properties of N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide?
N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide has a molecular weight of 199.25 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carboximidamide is sourced from PubChem (CID 131062553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).