N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C15H25N3O2 — CID 119144810

IUPACN'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1CCCO1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H25N3O2/c1-16-15(17-7-10-3-2-6-19-10)18-8-11-12(9-18)14-5-4-13(11)20-14/h10-14H,2-9H2,1H3,(H,16,17)
InChIKeyHZUVVKZXJHQQIF-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.85
Rot. Bonds2

About N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144810) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144810
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1CCCO1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H25N3O2/c1-16-15(17-7-10-3-2-6-19-10)18-8-11-12(9-18)14-5-4-13(11)20-14/h10-14H,2-9H2,1H3,(H,16,17)
InChIKeyHZUVVKZXJHQQIF-UHFFFAOYSA-N
XLogP0.85
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.85
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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Related Compounds

N-[(2-tert-butyloxan-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119160766
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
N',4-dimethyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 111210675
N'-methyl-3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111734647
N-(2-bromoprop-2-enyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144980
N,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144781
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144779
N-[[1-(2-hydroxyethyl)cyclopentyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119157351
ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994002
methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131170

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144810) is N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCC1CCCO1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is HZUVVKZXJHQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-16-15(17-7-10-3-2-6-19-10)18-8-11-12(9-18)14-5-4-13(11)20-14/h10-14H,2-9H2,1H3,(H,16,17).
What are the key properties of N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 279.38 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).