tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C21H33IN6O3 — CID 111886780

About tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886780) has the molecular formula C21H33IN6O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111886780
• Molecular Formula: C21H33IN6O3
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccn(-c2ccc(OC)cc2)n1.I
• InChI: InChI=1S/C21H32N6O3.HI/c1-21(2,3)30-20(28)24-13-6-12-23-19(22-4)25-15-16-11-14-27(26-16)17-7-9-18(29-5)10-8-17;/h7-11,14H,6,12-13,15H2,1-5H3,(H,24,28)(H2,22,23,25);1H
• InChIKey: HCRGTKXZHJETMO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886780) is tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccn(-c2ccc(OC)cc2)n1.I.

What is the InChIKey of tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

The InChIKey is HCRGTKXZHJETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.HI/c1-21(2,3)30-20(28)24-13-6-12-23-19(22-4)25-15-16-11-14-27(26-16)17-7-9-18(29-5)10-8-17;/h7-11,14H,6,12-13,15H2,1-5H3,(H,24,28)(H2,22,23,25);1H.

What are the key properties of tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?

tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).