methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C24H39IN4O3 — CID 111253176

About methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253176) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111253176
• Molecular Formula: C24H39IN4O3
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.21
• IUPAC Name: methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(C(=O)OC)CC1.I
• InChI: InChI=1S/C24H38N4O3.HI/c1-4-25-24(28-16-12-20(13-17-28)23(29)31-3)26-18-22(27-14-6-5-7-15-27)19-8-10-21(30-2)11-9-19;/h8-11,20,22H,4-7,12-18H2,1-3H3,(H,25,26);1H
• InChIKey: SMPXKIXTIROCJM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253176) is methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)N1CCC(C(=O)OC)CC1.I.

What is the InChIKey of methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is SMPXKIXTIROCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-4-25-24(28-16-12-20(13-17-28)23(29)31-3)26-18-22(27-14-6-5-7-15-27)19-8-10-21(30-2)11-9-19;/h8-11,20,22H,4-7,12-18H2,1-3H3,(H,25,26);1H.

What are the key properties of methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).