tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C21H31IN6O2 — CID 109467483

About tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109467483) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109467483
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1-n1ccc(C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-15-10-11-27(25-15)18-9-7-6-8-16(18)12-23-19(22-5)24-17-13-26(14-17)20(28)29-21(2,3)4;/h6-11,17H,12-14H2,1-5H3,(H2,22,23,24);1H
• InChIKey: IGOQTIZUZNLLQO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.08
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 tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109467483) is tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(/NCc1ccccc1-n1ccc(C)n1)NC1CN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The InChIKey is IGOQTIZUZNLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-15-10-11-27(25-15)18-9-7-6-8-16(18)12-23-19(22-5)24-17-13-26(14-17)20(28)29-21(2,3)4;/h6-11,17H,12-14H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N'-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).