2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H27IN4O2 — CID 119144573

IUPAC2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C16H26N4O2.HI/c1-19(2)15(21)7-17-16(18-10-3-4-10)20-8-11-12(9-20)14-6-5-13(11)22-14;/h10-14H,3-9H2,1-2H3,(H,17,18);1H
InChIKeyOLLGXNILHMYVFG-UHFFFAOYSA-N
MW434.32 g/mol
LogP0.91
Rot. Bonds3

About 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119144573) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119144573
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC Name2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NC1CC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C16H26N4O2.HI/c1-19(2)15(21)7-17-16(18-10-3-4-10)20-8-11-12(9-20)14-6-5-13(11)22-14;/h10-14H,3-9H2,1-2H3,(H,17,18);1H
InChIKeyOLLGXNILHMYVFG-UHFFFAOYSA-N
XLogP0.91
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 50.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 86791749
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119144378
2-[[(cyclopentylamino)-(3-cyclopropylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 86791763
ethyl 4-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]carbonimidoyl]amino]piperidine-1-carboxylate
CID 110043013
2-[[(cyclopentylamino)-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050079
2-[[(cyclopentylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042033
2-[[(cyclohexylamino)-[3-(diethylamino)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110039087
2-[[(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047263
2-[[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038538
2-[[(cyclopentylamino)-[3-(cyclopentylsulfamoyl)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110050010
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119144573) is 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NC1CC1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is OLLGXNILHMYVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-19(2)15(21)7-17-16(18-10-3-4-10)20-8-11-12(9-20)14-6-5-13(11)22-14;/h10-14H,3-9H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119144573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).