1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C27H36N4O4 — CID 42709762

About 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 42709762) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 42709762
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: CCNC(=O)N(CCCC(C)Nc1cc(OC)cc2cccnc12)Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H36N4O4/c1-6-28-27(32)31(18-20-11-12-24(34-4)25(15-20)35-5)14-8-9-19(2)30-23-17-22(33-3)16-21-10-7-13-29-26(21)23/h7,10-13,15-17,19,30H,6,8-9,14,18H2,1-5H3,(H,28,32)
• InChIKey: LVWSMCXYUGGPAE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 42709762) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is CCNC(=O)N(CCCC(C)Nc1cc(OC)cc2cccnc12)Cc1ccc(OC)c(OC)c1.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The InChIKey is LVWSMCXYUGGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-6-28-27(32)31(18-20-11-12-24(34-4)25(15-20)35-5)14-8-9-19(2)30-23-17-22(33-3)16-21-10-7-13-29-26(21)23/h7,10-13,15-17,19,30H,6,8-9,14,18H2,1-5H3,(H,28,32).

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 480.61 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 42709762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).