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

C24H38IN5O2 — CID 110047263

About 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

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 (PubChem CID 110047263) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 110047263
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 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
• SMILES: CN(C)C(=O)C/N=C(/NC1CCCCC1)N1CC2OCCN(Cc3ccccc3)C2C1.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-27(2)23(30)15-25-24(26-20-11-7-4-8-12-20)29-17-21-22(18-29)31-14-13-28(21)16-19-9-5-3-6-10-19;/h3,5-6,9-10,20-22H,4,7-8,11-18H2,1-2H3,(H,25,26);1H
• InChIKey: PPKBUJIRTABWMQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 60.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)C/N=C(/NC1CCCCC1)N1CC2OCCN(Cc3ccccc3)C2C1.I.

What is the InChIKey of 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?

The InChIKey is PPKBUJIRTABWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-27(2)23(30)15-25-24(26-20-11-7-4-8-12-20)29-17-21-22(18-29)31-14-13-28(21)16-19-9-5-3-6-10-19;/h3,5-6,9-10,20-22H,4,7-8,11-18H2,1-2H3,(H,25,26);1H.

What are the key properties of 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?

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 has a molecular weight of 555.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 110047263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).