1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C29H31ClN4O2 — CID 118713307

About 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 118713307) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 118713307
• Molecular Formula: C29H31ClN4O2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: COc1cc(NC(C)CCCNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1
• InChI: InChI=1S/C29H31ClN4O2/c1-20(33-26-19-25(36-2)18-23-11-7-16-31-28(23)26)8-6-17-32-29(35)34-27(21-9-4-3-5-10-21)22-12-14-24(30)15-13-22/h3-5,7,9-16,18-20,27,33H,6,8,17H2,1-2H3,(H2,32,34,35)
• InChIKey: LKYQNUHVCKULNM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 118713307) is 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1cc(NC(C)CCCNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1.

What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The InChIKey is LKYQNUHVCKULNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-20(33-26-19-25(36-2)18-23-11-7-16-31-28(23)26)8-6-17-32-29(35)34-27(21-9-4-3-5-10-21)22-12-14-24(30)15-13-22/h3-5,7,9-16,18-20,27,33H,6,8,17H2,1-2H3,(H2,32,34,35).

What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 503.05 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 118713307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).