tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C21H38IN5O3 — CID 109412317

About tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412317) has the molecular formula C21H38IN5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412317
• Molecular Formula: C21H38IN5O3
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.20
• IUPAC Name: tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NCc1cccnc1OC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C21H37N5O3.HI/c1-15(2)17(25-20(27)29-21(3,4)5)11-13-26(7)19(22-6)24-14-16-10-9-12-23-18(16)28-8;/h9-10,12,15,17H,11,13-14H2,1-8H3,(H,22,24)(H,25,27);1H
• InChIKey: FTFXDWXWPDXVOP-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.65
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-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412317) is tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is C/N=C(/NCc1cccnc1OC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The InChIKey is FTFXDWXWPDXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3.HI/c1-15(2)17(25-20(27)29-21(3,4)5)11-13-26(7)19(22-6)24-14-16-10-9-12-23-18(16)28-8;/h9-10,12,15,17H,11,13-14H2,1-8H3,(H,22,24)(H,25,27);1H.

What are the key properties of tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.65, 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-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).