tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C19H37N7O2 — CID 109412702

About tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109412702) has the molecular formula C19H37N7O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
• PubChem CID: 109412702
• Molecular Formula: C19H37N7O2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.30
• IUPAC Name: tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
• SMILES: CCN/C(=N\Cc1nncn1C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C19H37N7O2/c1-9-20-17(21-12-16-24-22-13-26(16)8)25(7)11-10-15(14(2)3)23-18(27)28-19(4,5)6/h13-15H,9-12H2,1-8H3,(H,20,21)(H,23,27)
• InChIKey: QLFUOLHQFQCAOF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
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 tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109412702) is tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\Cc1nncn1C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

The InChIKey is QLFUOLHQFQCAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O2/c1-9-20-17(21-12-16-24-22-13-26(16)8)25(7)11-10-15(14(2)3)23-18(27)28-19(4,5)6/h13-15H,9-12H2,1-8H3,(H,20,21)(H,23,27).

What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 395.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109412702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).