4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

C35H43N3O4 — CID 42724248

About 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (PubChem CID 42724248) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
• PubChem CID: 42724248
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
• SMILES: COc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)C(=O)c2ccc(C(C)(C)C)cc2)c2ncccc2c1
• InChI: InChI=1S/C35H43N3O4/c1-24(37-30-22-29(40-5)21-27-11-8-18-36-33(27)30)10-9-19-38(23-25-12-17-31(41-6)32(20-25)42-7)34(39)26-13-15-28(16-14-26)35(2,3)4/h8,11-18,20-22,24,37H,9-10,19,23H2,1-7H3
• InChIKey: KCXVHTHGJIRWEI-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (CID 42724248) is 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is COc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)C(=O)c2ccc(C(C)(C)C)cc2)c2ncccc2c1.

What is the InChIKey of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?

The InChIKey is KCXVHTHGJIRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-24(37-30-22-29(40-5)21-27-11-8-18-36-33(27)30)10-9-19-38(23-25-12-17-31(41-6)32(20-25)42-7)34(39)26-13-15-28(16-14-26)35(2,3)4/h8,11-18,20-22,24,37H,9-10,19,23H2,1-7H3.

What are the key properties of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?

4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide has a molecular weight of 569.75 g/mol, XLogP of 7.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is sourced from PubChem (CID 42724248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).