[4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate

C28H42N2O6 — CID 70167777

About [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate

[4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 70167777) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

• Compound Name: [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
• PubChem CID: 70167777
• Molecular Formula: C28H42N2O6
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.30
• IUPAC Name: [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
• SMILES: C=C(C)C(=O)OC(C)(C)C(=O)Oc1ccc(OC(C)C(=O)NC2CC(C)(C)CC(C)(CNC)C2)cc1
• InChI: InChI=1S/C28H42N2O6/c1-18(2)24(32)36-27(6,7)25(33)35-22-12-10-21(11-13-22)34-19(3)23(31)30-20-14-26(4,5)16-28(8,15-20)17-29-9/h10-13,19-20,29H,1,14-17H2,2-9H3,(H,30,31)
• InChIKey: QTMKHQPYKAMKNS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?

The IUPAC name of [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate (CID 70167777) is [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate.

What is the SMILES notation for [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?

The canonical SMILES for [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate is C=C(C)C(=O)OC(C)(C)C(=O)Oc1ccc(OC(C)C(=O)NC2CC(C)(C)CC(C)(CNC)C2)cc1.

What is the InChIKey of [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?

The InChIKey is QTMKHQPYKAMKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-18(2)24(32)36-27(6,7)25(33)35-22-12-10-21(11-13-22)34-19(3)23(31)30-20-14-26(4,5)16-28(8,15-20)17-29-9/h10-13,19-20,29H,1,14-17H2,2-9H3,(H,30,31).

What are the key properties of [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?

[4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 502.65 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-oxo-1-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]amino]propan-2-yl]oxyphenyl] 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 70167777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).