diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide

C28H41N5O3 — CID 156796292

About diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide

diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide (PubChem CID 156796292) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide.

Molecular Properties

• Compound Name: diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide
• PubChem CID: 156796292
• Molecular Formula: C28H41N5O3
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.32
• IUPAC Name: diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide
• SMILES: COc1cccc(C(/C(N)=N/CCc2ccccc2)N2CCC3(CC2)COC(C)(C)C3)c1OC.[H]/N=N/[H]
• InChI: InChI=1S/C28H39N3O3.H2N2/c1-27(2)19-28(20-34-27)14-17-31(18-15-28)24(22-11-8-12-23(32-3)25(22)33-4)26(29)30-16-13-21-9-6-5-7-10-21;1-2/h5-12,24H,13-20H2,1-4H3,(H2,29,30);1-2H/b;2-1+
• InChIKey: XUIGXLOBWWRFJS-WLHGVMLRSA-N
• XLogP: 5.22
• TPSA: 117.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide?

The IUPAC name of diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide (CID 156796292) is diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide.

What is the SMILES notation for diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide?

The canonical SMILES for diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide is COc1cccc(C(/C(N)=N/CCc2ccccc2)N2CCC3(CC2)COC(C)(C)C3)c1OC.[H]/N=N/[H].

What is the InChIKey of diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide?

The InChIKey is XUIGXLOBWWRFJS-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H39N3O3.H2N2/c1-27(2)19-28(20-34-27)14-17-31(18-15-28)24(22-11-8-12-23(32-3)25(22)33-4)26(29)30-16-13-21-9-6-5-7-10-21;1-2/h5-12,24H,13-20H2,1-4H3,(H2,29,30);1-2H/b;2-1+.

What are the key properties of diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide?

diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide has a molecular weight of 495.67 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide is sourced from PubChem (CID 156796292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).