Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C₂₂H₃₆N₄O₂ — CID 111252103

About Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252103) has the molecular formula C₂₂H₃₆N₄O₂ and a molecular weight of 388.56 g/mol. Its IUPAC name is methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
• PubChem CID: 111252103
• Molecular Formula: C₂₂H₃₆N₄O₂
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.28
• IUPAC Name: methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
• SMILES: CCN/C(=N\CC(c1ccccc1)N(CC)CC)N1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C22H36N4O2/c1-5-23-22(26-15-13-19(14-16-26)21(27)28-4)24-17-20(25(6-2)7-3)18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3,(H,23,24)
• InChIKey: XJBBBAYERPTHLL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	2.92
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'}

Frequently Asked Questions

What is the IUPAC name of Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?

The IUPAC name of Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111252103) is methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

What is the SMILES notation for Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?

The canonical SMILES for Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(c1ccccc1)N(CC)CC)N1CCC(C(=O)OC)CC1.

What is the InChIKey of Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?

The InChIKey is XJBBBAYERPTHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-5-23-22(26-15-13-19(14-16-26)21(27)28-4)24-17-20(25(6-2)7-3)18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3,(H,23,24).

What are the key properties of Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?

Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 1-[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111252103 — identifiers, structure, computed properties (public domain)

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