tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C22H43IN6O2 — CID 109412999

About tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412999) has the molecular formula C22H43IN6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412999
• Molecular Formula: C22H43IN6O2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C22H42N6O2.HI/c1-11-23-20(24-14-18-16(4)26-28(10)17(18)5)27(9)13-12-19(15(2)3)25-21(29)30-22(6,7)8;/h15,19H,11-14H2,1-10H3,(H,23,24)(H,25,29);1H
• InChIKey: BDXDPNOSLGCPCI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	3.99
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 N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412999) is tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The InChIKey is BDXDPNOSLGCPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O2.HI/c1-11-23-20(24-14-18-16(4)26-28(10)17(18)5)27(9)13-12-19(15(2)3)25-21(29)30-22(6,7)8;/h15,19H,11-14H2,1-10H3,(H,23,24)(H,25,29);1H.

What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).