3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C32H38N4O4 — CID 42709745

About 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 42709745) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 42709745
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: CCOc1ccc(NC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccccc2OC)cc1
• InChI: InChI=1S/C32H38N4O4/c1-5-40-27-16-14-26(15-17-27)35-32(37)36(22-25-11-6-7-13-30(25)39-4)19-9-10-23(2)34-29-21-28(38-3)20-24-12-8-18-33-31(24)29/h6-8,11-18,20-21,23,34H,5,9-10,19,22H2,1-4H3,(H,35,37)
• InChIKey: CNKPRTZUEJHSOP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The IUPAC name of 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 42709745) is 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is CCOc1ccc(NC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccccc2OC)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The InChIKey is CNKPRTZUEJHSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-5-40-27-16-14-26(15-17-27)35-32(37)36(22-25-11-6-7-13-30(25)39-4)19-9-10-23(2)34-29-21-28(38-3)20-24-12-8-18-33-31(24)29/h6-8,11-18,20-21,23,34H,5,9-10,19,22H2,1-4H3,(H,35,37).

What are the key properties of 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 542.68 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 42709745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).