2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine

C9H19N5O — CID 79072405

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine
SMILESNN/C(N)=N/CC1CN2CCCC2CO1
InChIInChI=1S/C9H19N5O/c10-9(13-11)12-4-8-5-14-3-1-2-7(14)6-15-8/h7-8H,1-6,11H2,(H3,10,12,13)
InChIKeyFDOXSFBBRIBLJC-UHFFFAOYSA-N
MW213.28 g/mol
LogP-1.37
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine (PubChem CID 79072405) has the molecular formula C9H19N5O and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine
PubChem CID79072405
Molecular FormulaC9H19N5O
Molecular Weight213.28 g/mol
Exact Mass213.16
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine
SMILESNN/C(N)=N/CC1CN2CCCC2CO1
InChIInChI=1S/C9H19N5O/c10-9(13-11)12-4-8-5-14-3-1-2-7(14)6-15-8/h7-8H,1-6,11H2,(H3,10,12,13)
InChIKeyFDOXSFBBRIBLJC-UHFFFAOYSA-N
XLogP-1.37
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-1.37
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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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-amino-3-(2-methoxyethyl)guanidine
CID 104887205
(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97101612
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-amino-3-(3-ethoxypropyl)guanidine
CID 104887197
(3S,8aS)-3-(azidomethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 141182899
N'-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 99850713
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919973
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211824
1-amino-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 79071224
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carbohydrazide
CID 86812194

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine (CID 79072405) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine is NN/C(N)=N/CC1CN2CCCC2CO1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine?
The InChIKey is FDOXSFBBRIBLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O/c10-9(13-11)12-4-8-5-14-3-1-2-7(14)6-15-8/h7-8H,1-6,11H2,(H3,10,12,13).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine has a molecular weight of 213.28 g/mol, XLogP of -1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-aminoguanidine is sourced from PubChem (CID 79072405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).