tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C22H37IN6O2 — CID 109467221

About tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109467221) has the molecular formula C22H37IN6O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109467221
• Molecular Formula: C22H37IN6O2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.20
• IUPAC Name: tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCC(C)CC2)nc1)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C22H36N6O2.HI/c1-16-8-10-27(11-9-16)19-7-6-17(12-24-19)13-25-20(23-5)26-18-14-28(15-18)21(29)30-22(2,3)4;/h6-7,12,16,18H,8-11,13-15H2,1-5H3,(H2,23,25,26);1H
• InChIKey: CBUDXPUFLJXJKK-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.22
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-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109467221) is tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCc1ccc(N2CCC(C)CC2)nc1)NC1CN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The InChIKey is CBUDXPUFLJXJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2.HI/c1-16-8-10-27(11-9-16)19-7-6-17(12-24-19)13-25-20(23-5)26-18-14-28(15-18)21(29)30-22(2,3)4;/h6-7,12,16,18H,8-11,13-15H2,1-5H3,(H2,23,25,26);1H.

What are the key properties of tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.22, 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-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109467221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).