ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H30IN5O3 — CID 111799687

About ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111799687) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111799687
• Molecular Formula: C21H30IN5O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.14
• IUPAC Name: ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(=N/C)NCc2ncc(-c3ccc(C)cc3)o2)CC1.I
• InChI: InChI=1S/C21H29N5O3.HI/c1-4-28-21(27)26-11-9-17(10-12-26)25-20(22-3)24-14-19-23-13-18(29-19)16-7-5-15(2)6-8-16;/h5-8,13,17H,4,9-12,14H2,1-3H3,(H2,22,24,25);1H
• InChIKey: HNCMTDOACQXTPL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	3.55
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'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111799687) is ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2ncc(-c3ccc(C)cc3)o2)CC1.I.

What is the InChIKey of ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is HNCMTDOACQXTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.HI/c1-4-28-21(27)26-11-9-17(10-12-26)25-20(22-3)24-14-19-23-13-18(29-19)16-7-5-15(2)6-8-16;/h5-8,13,17H,4,9-12,14H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111799687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).