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

C19H36N8O — CID 111843146

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

N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111843146) has the molecular formula C19H36N8O and a molecular weight of 392.55 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
• PubChem CID: 111843146
• Molecular Formula: C19H36N8O
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.30
• IUPAC Name: N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
• SMILES: CCN1CCCC1CN/C(=N/Cc1nnc(C)n1C)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H36N8O/c1-7-27-10-8-9-15(27)11-20-18(22-13-17(28)23-19(3,4)5)21-12-16-25-24-14(2)26(16)6/h15H,7-13H2,1-6H3,(H,23,28)(H2,20,21,22)
• InChIKey: XJVLQRNCHQJQAX-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 99.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	0.56
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'}

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-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide?

The IUPAC name of N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide (CID 111843146) is N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide.

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

The canonical SMILES for N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide is CCN1CCCC1CN/C(=N/Cc1nnc(C)n1C)NCC(=O)NC(C)(C)C.

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

The InChIKey is XJVLQRNCHQJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O/c1-7-27-10-8-9-15(27)11-20-18(22-13-17(28)23-19(3,4)5)21-12-16-25-24-14(2)26(16)6/h15H,7-13H2,1-6H3,(H,23,28)(H2,20,21,22).

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

N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 392.55 g/mol, XLogP of 0.56, 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-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111843146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).