2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide

C38H46N6O4 — CID 18731198

About 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide

2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide (PubChem CID 18731198) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
• PubChem CID: 18731198
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
• SMILES: CCCCOc1ccc(C)cc1C(=O)Nc1cc(NC(=O)c2cc(C)ccc2OCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
• InChI: InChI=1S/C38H46N6O4/c1-8-10-16-47-31-14-12-24(3)18-29(31)36(45)39-27-20-26(35-41-34-23-33(38(5,6)7)42-44(34)43-35)21-28(22-27)40-37(46)30-19-25(4)13-15-32(30)48-17-11-9-2/h12-15,18-23,42H,8-11,16-17H2,1-7H3,(H,39,45)(H,40,46)
• InChIKey: SVAKBBSVXFUYFI-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide?

The IUPAC name of 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide (CID 18731198) is 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide.

What is the SMILES notation for 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide?

The canonical SMILES for 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide is CCCCOc1ccc(C)cc1C(=O)Nc1cc(NC(=O)c2cc(C)ccc2OCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.

What is the InChIKey of 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide?

The InChIKey is SVAKBBSVXFUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-8-10-16-47-31-14-12-24(3)18-29(31)36(45)39-27-20-26(35-41-34-23-33(38(5,6)7)42-44(34)43-35)21-28(22-27)40-37(46)30-19-25(4)13-15-32(30)48-17-11-9-2/h12-15,18-23,42H,8-11,16-17H2,1-7H3,(H,39,45)(H,40,46).

What are the key properties of 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide?

2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide has a molecular weight of 650.82 g/mol, XLogP of 8.50, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-N-[3-[(2-butoxy-5-methylbenzoyl)amino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide is sourced from PubChem (CID 18731198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).