ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H35IN4O2 — CID 111330173

About ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111330173) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111330173
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccccc2C)CC1)NC1CCN(C(=O)OCC)CC1.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-4-23-20(25-18-10-14-26(15-11-18)21(27)28-5-2)24-16-22(12-13-22)19-9-7-6-8-17(19)3;/h6-9,18H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: DTIKBXBHDZXLOU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111330173) is ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

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

The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1(c2ccccc2C)CC1)NC1CCN(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is DTIKBXBHDZXLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-4-23-20(25-18-10-14-26(15-11-18)21(27)28-5-2)24-16-22(12-13-22)19-9-7-6-8-17(19)3;/h6-9,18H,4-5,10-16H2,1-3H3,(H2,23,24,25);1H.

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

ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111330173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).