N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C31H44N4O8 — CID 169248000

About N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248000) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
• PubChem CID: 169248000
• Molecular Formula: C31H44N4O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.32
• IUPAC Name: N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
• SMILES: COCCOCCOCCOCCOc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C31H44N4O8/c1-22-29(33-34-35(22)27-21-25(38-6)8-9-28(27)39-7)30(36)32-24-18-23(31(2,3)4)19-26(20-24)43-17-16-42-15-14-41-13-12-40-11-10-37-5/h8-9,18-21H,10-17H2,1-7H3,(H,32,36)
• InChIKey: RROLUXFFEOGHNZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 124.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?

The IUPAC name of N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169248000) is N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

What is the SMILES notation for N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?

The canonical SMILES for N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is COCCOCCOCCOCCOc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1.

What is the InChIKey of N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?

The InChIKey is RROLUXFFEOGHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-22-29(33-34-35(22)27-21-25(38-6)8-9-28(27)39-7)30(36)32-24-18-23(31(2,3)4)19-26(20-24)43-17-16-42-15-14-41-13-12-40-11-10-37-5/h8-9,18-21H,10-17H2,1-7H3,(H,32,36).

What are the key properties of N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?

N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 4.22, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).