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

C20H32IN7O — CID 111754066

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

N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111754066) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111754066
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCC(=O)NC(C)(C)C)NC(C)c2ccccc2)n1C.I
• InChI: InChI=1S/C20H31N7O.HI/c1-14(16-10-8-7-9-11-16)23-19(22-13-18(28)24-20(3,4)5)21-12-17-26-25-15(2)27(17)6;/h7-11,14H,12-13H2,1-6H3,(H,24,28)(H2,21,22,23);1H
• InChIKey: DBZSUIVYENIKMT-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 96.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.45
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 N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111754066) is N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)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-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is Cc1nnc(C/N=C(\NCC(=O)NC(C)(C)C)NC(C)c2ccccc2)n1C.I.

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

The InChIKey is DBZSUIVYENIKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-14(16-10-8-7-9-11-16)23-19(22-13-18(28)24-20(3,4)5)21-12-17-26-25-15(2)27(17)6;/h7-11,14H,12-13H2,1-6H3,(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-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111754066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).