tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide

C22H39IN6O2 — CID 109405486

About tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide

tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide (PubChem CID 109405486) has the molecular formula C22H39IN6O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
• PubChem CID: 109405486
• Molecular Formula: C22H39IN6O2
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.22
• IUPAC Name: tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCC(NC(=O)OC(C)(C)C)CC1.I
• InChI: InChI=1S/C22H38N6O2.HI/c1-7-23-20(24-15-18-9-8-10-19(25-18)28(5)6)26-16-11-13-17(14-12-16)27-21(29)30-22(2,3)4;/h8-10,16-17H,7,11-15H2,1-6H3,(H,27,29)(H2,23,24,26);1H
• InChIKey: WJTPJFXQFSYWJJ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 90.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
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 N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide (CID 109405486) is tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCC(NC(=O)OC(C)(C)C)CC1.I.

What is the InChIKey of tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?

The InChIKey is WJTPJFXQFSYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2.HI/c1-7-23-20(24-15-18-9-8-10-19(25-18)28(5)6)26-16-11-13-17(14-12-16)27-21(29)30-22(2,3)4;/h8-10,16-17H,7,11-15H2,1-6H3,(H,27,29)(H2,23,24,26);1H.

What are the key properties of tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?

tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide is sourced from PubChem (CID 109405486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).