2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide

C19H32N4O2 — CID 99854967

IUPAC2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C19H32N4O2/c1-22(2)18(24)10-20-19(21-13-6-4-3-5-7-13)23-11-14-15(12-23)17-9-8-16(14)25-17/h13-17H,3-12H2,1-2H3,(H,20,21)/t14-,15+,16-,17-/m1/s1
InChIKeyDRGPCOBGAMIPNP-YYIAUSFCSA-N
MW348.49 g/mol
LogP1.46
Rot. Bonds3

About 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 99854967) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID99854967
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C19H32N4O2/c1-22(2)18(24)10-20-19(21-13-6-4-3-5-7-13)23-11-14-15(12-23)17-9-8-16(14)25-17/h13-17H,3-12H2,1-2H3,(H,20,21)/t14-,15+,16-,17-/m1/s1
InChIKeyDRGPCOBGAMIPNP-YYIAUSFCSA-N
XLogP1.46
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide (CID 99854967) is 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NC1CCCCC1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@H]2O1.
What is the InChIKey of 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DRGPCOBGAMIPNP-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-22(2)18(24)10-20-19(21-13-6-4-3-5-7-13)23-11-14-15(12-23)17-9-8-16(14)25-17/h13-17H,3-12H2,1-2H3,(H,20,21)/t14-,15+,16-,17-/m1/s1.
What are the key properties of 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 348.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 99854967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).