N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H32IN7O2 — CID 111843153

About N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111843153) has the molecular formula C20H32IN7O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111843153
• Molecular Formula: C20H32IN7O2
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)NC(C)(C)C)NCc2nnc(C)n2C)cc1.I
• InChI: InChI=1S/C20H31N7O2.HI/c1-14-25-26-17(27(14)5)12-22-19(23-13-18(28)24-20(2,3)4)21-11-15-7-9-16(29-6)10-8-15;/h7-10H,11-13H2,1-6H3,(H,24,28)(H2,21,22,23);1H
• InChIKey: KBZSAPLWNYWGPH-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111843153) is N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)NC(C)(C)C)NCc2nnc(C)n2C)cc1.I.

What is the InChIKey of N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is KBZSAPLWNYWGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2.HI/c1-14-25-26-17(27(14)5)12-22-19(23-13-18(28)24-20(2,3)4)21-11-15-7-9-16(29-6)10-8-15;/h7-10H,11-13H2,1-6H3,(H,24,28)(H2,21,22,23);1H.

What are the key properties of N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 529.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111843153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).