ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H38IN5O3 — CID 111038926

About ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111038926) has the molecular formula C19H38IN5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111038926
• Molecular Formula: C19H38IN5O3
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.20
• IUPAC Name: ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)N2CC(C)OC(C)C2)CC1.I
• InChI: InChI=1S/C19H37N5O3.HI/c1-6-26-18(25)23-9-7-16(8-10-23)22-17(20)21-13-19(4,5)24-11-14(2)27-15(3)12-24;/h14-16H,6-13H2,1-5H3,(H3,20,21,22);1H
• InChIKey: GKNJXMATDCXZHQ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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 ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111038926) is ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)N2CC(C)OC(C)C2)CC1.I.

What is the InChIKey of ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is GKNJXMATDCXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3.HI/c1-6-26-18(25)23-9-7-16(8-10-23)22-17(20)21-13-19(4,5)24-11-14(2)27-15(3)12-24;/h14-16H,6-13H2,1-5H3,(H3,20,21,22);1H.

What are the key properties of ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111038926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).