1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea

C33H39N7O2 — CID 59268705

About 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea

1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea (PubChem CID 59268705) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea
• PubChem CID: 59268705
• Molecular Formula: C33H39N7O2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.32
• IUPAC Name: 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea
• SMILES: CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4CN(C)C)cc3)c(C#N)cnc2c1
• InChI: InChI=1S/C33H39N7O2/c1-39(2)18-7-19-42-28-14-15-29-31(20-28)36-22-26(21-34)32(29)35-17-16-24-10-12-27(13-11-24)37-33(41)38-30-9-6-5-8-25(30)23-40(3)4/h5-6,8-15,20,22H,7,16-19,23H2,1-4H3,(H,35,36)(H2,37,38,41)
• InChIKey: NCCJJBPELZCUGB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 105.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea?

The IUPAC name of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea (CID 59268705) is 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea.

What is the SMILES notation for 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea?

The canonical SMILES for 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea is CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4CN(C)C)cc3)c(C#N)cnc2c1.

What is the InChIKey of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea?

The InChIKey is NCCJJBPELZCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O2/c1-39(2)18-7-19-42-28-14-15-29-31(20-28)36-22-26(21-34)32(29)35-17-16-24-10-12-27(13-11-24)37-33(41)38-30-9-6-5-8-25(30)23-40(3)4/h5-6,8-15,20,22H,7,16-19,23H2,1-4H3,(H,35,36)(H2,37,38,41).

What are the key properties of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea?

1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea has a molecular weight of 565.72 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea is sourced from PubChem (CID 59268705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).