1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea

C22H22ClN5O — CID 43815044

About 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea

1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea (PubChem CID 43815044) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
• PubChem CID: 43815044
• Molecular Formula: C22H22ClN5O
• Molecular Weight: 407.91 g/mol
• Exact Mass: 407.15
• IUPAC Name: 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
• SMILES: Cc1cc(C)c2nc(NCCCNC(=O)Nc3ccccc3Cl)c(C#N)cc2c1
• InChI: InChI=1S/C22H22ClN5O/c1-14-10-15(2)20-16(11-14)12-17(13-24)21(28-20)25-8-5-9-26-22(29)27-19-7-4-3-6-18(19)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,25,28)(H2,26,27,29)
• InChIKey: DJBNOPGPJRCKDP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 89.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.91
LogP ≤ 5	5.00
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-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea?

The IUPAC name of 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea (CID 43815044) is 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea?

The canonical SMILES for 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea is Cc1cc(C)c2nc(NCCCNC(=O)Nc3ccccc3Cl)c(C#N)cc2c1.

What is the InChIKey of 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea?

The InChIKey is DJBNOPGPJRCKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-14-10-15(2)20-16(11-14)12-17(13-24)21(28-20)25-8-5-9-26-22(29)27-19-7-4-3-6-18(19)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,25,28)(H2,26,27,29).

What are the key properties of 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea?

1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea has a molecular weight of 407.91 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea is sourced from PubChem (CID 43815044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).