N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide

C12H23N3O — CID 62362361

IUPACN'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
SMILESCC(C)C/N=C(\N)N1CCOC2CCCC21
InChIInChI=1S/C12H23N3O/c1-9(2)8-14-12(13)15-6-7-16-11-5-3-4-10(11)15/h9-11H,3-8H2,1-2H3,(H2,13,14)
InChIKeyZKEPEWYDKGHBSR-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.21
Rot. Bonds2

About N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide

N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide (PubChem CID 62362361) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide.

Molecular Properties

Compound NameN'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
PubChem CID62362361
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide
SMILESCC(C)C/N=C(\N)N1CCOC2CCCC21
InChIInChI=1S/C12H23N3O/c1-9(2)8-14-12(13)15-6-7-16-11-5-3-4-10(11)15/h9-11H,3-8H2,1-2H3,(H2,13,14)
InChIKeyZKEPEWYDKGHBSR-UHFFFAOYSA-N
XLogP1.21
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.21
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 N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
The IUPAC name of N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide (CID 62362361) is N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide.
What is the SMILES notation for N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
The canonical SMILES for N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide is CC(C)C/N=C(\N)N1CCOC2CCCC21.
What is the InChIKey of N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
The InChIKey is ZKEPEWYDKGHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-9(2)8-14-12(13)15-6-7-16-11-5-3-4-10(11)15/h9-11H,3-8H2,1-2H3,(H2,13,14).
What are the key properties of N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide?
N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide has a molecular weight of 225.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide is sourced from PubChem (CID 62362361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).