ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H34IN5O3 — CID 110992948

About ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110992948) has the molecular formula C21H34IN5O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110992948
• Molecular Formula: C21H34IN5O3
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.17
• IUPAC Name: ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(N3CCOC(C)C3)nc2)C1.I
• InChI: InChI=1S/C21H33N5O3.HI/c1-4-28-20(27)18-6-5-9-26(15-18)21(22-3)24-13-17-7-8-19(23-12-17)25-10-11-29-16(2)14-25;/h7-8,12,16,18H,4-6,9-11,13-15H2,1-3H3,(H,22,24);1H
• InChIKey: MCMWXNMAYOLJHT-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 79.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110992948) is ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(N3CCOC(C)C3)nc2)C1.I.

What is the InChIKey of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is MCMWXNMAYOLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.HI/c1-4-28-20(27)18-6-5-9-26(15-18)21(22-3)24-13-17-7-8-19(23-12-17)25-10-11-29-16(2)14-25;/h7-8,12,16,18H,4-6,9-11,13-15H2,1-3H3,(H,22,24);1H.

What are the key properties of ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).