N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide

C33H40N4O3 — CID 42724213

About N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide (PubChem CID 42724213) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide
• PubChem CID: 42724213
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide
• SMILES: COc1ccc(CC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C33H40N4O3/c1-24(35-31-22-30(40-5)21-27-9-6-18-34-33(27)31)8-7-19-37(23-26-10-14-28(15-11-26)36(2)3)32(38)20-25-12-16-29(39-4)17-13-25/h6,9-18,21-22,24,35H,7-8,19-20,23H2,1-5H3
• InChIKey: XHFIGRHLONZSFU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide (CID 42724213) is N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide is COc1ccc(CC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(N(C)C)cc2)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide?

The InChIKey is XHFIGRHLONZSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-24(35-31-22-30(40-5)21-27-9-6-18-34-33(27)31)8-7-19-37(23-26-10-14-28(15-11-26)36(2)3)32(38)20-25-12-16-29(39-4)17-13-25/h6,9-18,21-22,24,35H,7-8,19-20,23H2,1-5H3.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide?

N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide has a molecular weight of 540.71 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide is sourced from PubChem (CID 42724213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).