N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C20H36N2O3P2 — CID 165069612

About N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 165069612) has the molecular formula C20H36N2O3P2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 165069612
• Molecular Formula: C20H36N2O3P2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.22
• IUPAC Name: N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
• SMILES: [C-]#[N+]CCOP(OC1CC(C)C=CC1/C=C/P(C)(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C20H36N2O3P2/c1-16(2)22(17(3)4)26(24-13-12-21-6)25-20-15-18(5)9-10-19(20)11-14-27(7,8)23/h9-11,14,16-20H,12-13,15H2,1-5,7-8H3/b14-11+
• InChIKey: GTAIBVWOCPHFTP-SDNWHVSQSA-N
• XLogP: 6.00
• TPSA: 43.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 165069612) is N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is [C-]#[N+]CCOP(OC1CC(C)C=CC1/C=C/P(C)(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is GTAIBVWOCPHFTP-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H36N2O3P2/c1-16(2)22(17(3)4)26(24-13-12-21-6)25-20-15-18(5)9-10-19(20)11-14-27(7,8)23/h9-11,14,16-20H,12-13,15H2,1-5,7-8H3/b14-11+.

What are the key properties of N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 414.47 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(E)-2-dimethylphosphorylethenyl]-5-methylcyclohex-3-en-1-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 165069612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).