1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea

C31H34Cl2N4O3 — CID 18727366

About 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea

1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea (PubChem CID 18727366) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea
• PubChem CID: 18727366
• Molecular Formula: C31H34Cl2N4O3
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.20
• IUPAC Name: 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea
• SMILES: COc1cc(NC(C)CCCNC(=O)NC(C)c2ccccc2)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H34Cl2N4O3/c1-19-14-16-34-29-26(18-27(39-4)30(28(19)29)40-23-12-13-24(32)25(33)17-23)36-20(2)9-8-15-35-31(38)37-21(3)22-10-6-5-7-11-22/h5-7,10-14,16-18,20-21,36H,8-9,15H2,1-4H3,(H2,35,37,38)
• InChIKey: RQTBIFPEPVWRLJ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea (CID 18727366) is 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea.

What is the SMILES notation for 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea?

The canonical SMILES for 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea is COc1cc(NC(C)CCCNC(=O)NC(C)c2ccccc2)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea?

The InChIKey is RQTBIFPEPVWRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-19-14-16-34-29-26(18-27(39-4)30(28(19)29)40-23-12-13-24(32)25(33)17-23)36-20(2)9-8-15-35-31(38)37-21(3)22-10-6-5-7-11-22/h5-7,10-14,16-18,20-21,36H,8-9,15H2,1-4H3,(H2,35,37,38).

What are the key properties of 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea?

1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea has a molecular weight of 581.54 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(3,4-dichlorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]pentyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 18727366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).