3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide

C19H32N4O2 — CID 119143994

IUPAC3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H32N4O2/c1-20-19(21-10-9-18(24)22-13-5-3-2-4-6-13)23-11-14-15(12-23)17-8-7-16(14)25-17/h13-17H,2-12H2,1H3,(H,20,21)(H,22,24)
InChIKeyBOJDJWZSQZPJCW-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.51
Rot. Bonds4

About 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide

3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide (PubChem CID 119143994) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide
PubChem CID119143994
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H32N4O2/c1-20-19(21-10-9-18(24)22-13-5-3-2-4-6-13)23-11-14-15(12-23)17-8-7-16(14)25-17/h13-17H,2-12H2,1H3,(H,20,21)(H,22,24)
InChIKeyBOJDJWZSQZPJCW-UHFFFAOYSA-N
XLogP1.51
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide with MolForge

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Related Compounds

N-cyclohexyl-3-[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111154151
N-cyclohexyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111145291
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 86791749
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145118
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144065
3-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109443558
N-cyclohexyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111226709
N-cyclohexyl-3-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]propanamide
CID 109425898
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119144966
N,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144810

Frequently Asked Questions

What is the IUPAC name of 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide (CID 119143994) is 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide is C/N=C(\NCCC(=O)NC1CCCCC1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide?
The InChIKey is BOJDJWZSQZPJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-20-19(21-10-9-18(24)22-13-5-3-2-4-6-13)23-11-14-15(12-23)17-8-7-16(14)25-17/h13-17H,2-12H2,1H3,(H,20,21)(H,22,24).
What are the key properties of 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide?
3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide has a molecular weight of 348.49 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 119143994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).