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

C30H33BrN4O3 — CID 42709742

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

3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 42709742) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 42709742
• Molecular Formula: C30H33BrN4O3
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: COc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)Nc2ccc(Br)cc2)c2ncccc2c1
• InChI: InChI=1S/C30H33BrN4O3/c1-21(33-27-19-26(37-2)18-22-10-6-16-32-29(22)27)8-7-17-35(20-23-9-4-5-11-28(23)38-3)30(36)34-25-14-12-24(31)13-15-25/h4-6,9-16,18-19,21,33H,7-8,17,20H2,1-3H3,(H,34,36)
• InChIKey: XAZVSRUPKVNLQN-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 42709742) is 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

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

The canonical SMILES for 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)Nc2ccc(Br)cc2)c2ncccc2c1.

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

The InChIKey is XAZVSRUPKVNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-21(33-27-19-26(37-2)18-22-10-6-16-32-29(22)27)8-7-17-35(20-23-9-4-5-11-28(23)38-3)30(36)34-25-14-12-24(31)13-15-25/h4-6,9-16,18-19,21,33H,7-8,17,20H2,1-3H3,(H,34,36).

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

3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 577.52 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 42709742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).