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

C38H46N6O4 — CID 54449661

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

2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide (PubChem CID 54449661) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
• PubChem CID: 54449661
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: 2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
• SMILES: CCCCOc1ccc(C)cc1C(=O)Nc1ccc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc1NC(=O)c1cc(C)ccc1OCCCC
• InChI: InChI=1S/C38H46N6O4/c1-8-10-18-47-31-16-12-24(3)20-27(31)36(45)39-29-15-14-26(35-41-34-23-33(38(5,6)7)42-44(34)43-35)22-30(29)40-37(46)28-21-25(4)13-17-32(28)48-19-11-9-2/h12-17,20-23,42H,8-11,18-19H2,1-7H3,(H,39,45)(H,40,46)
• InChIKey: VRPRIDIYWORQOX-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-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide?

The IUPAC name of 2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide (CID 54449661) is 2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(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-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide?

The canonical SMILES for 2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide is CCCCOc1ccc(C)cc1C(=O)Nc1ccc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc1NC(=O)c1cc(C)ccc1OCCCC.

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

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

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

2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(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-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide is sourced from PubChem (CID 54449661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).