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

C17H28N4O2 — CID 119144378

IUPAC2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H28N4O2/c1-11(2)7-18-17(19-8-16(22)20(3)4)21-9-12-13(10-21)15-6-5-14(12)23-15/h12-15H,1,5-10H2,2-4H3,(H,18,19)
InChIKeyVUXZLZGFLCOFEL-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.71
Rot. Bonds4

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

2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 119144378) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID119144378
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H28N4O2/c1-11(2)7-18-17(19-8-16(22)20(3)4)21-9-12-13(10-21)15-6-5-14(12)23-15/h12-15H,1,5-10H2,2-4H3,(H,18,19)
InChIKeyVUXZLZGFLCOFEL-UHFFFAOYSA-N
XLogP0.71
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.71
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119144573
2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111153157
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048399
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,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111301675
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 111734965
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046932
tert-butyl N-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
N'-(2-bromoprop-2-enyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144552
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047143

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 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) is 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VUXZLZGFLCOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11(2)7-18-17(19-8-16(22)20(3)4)21-9-12-13(10-21)15-6-5-14(12)23-15/h12-15H,1,5-10H2,2-4H3,(H,18,19).
What are the key properties of 2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 320.44 g/mol, XLogP of 0.71, 4 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-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 119144378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).