1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea

C25H30ClN7O3 — CID 135783352

About 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea

1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea (PubChem CID 135783352) has the molecular formula C25H30ClN7O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
• PubChem CID: 135783352
• Molecular Formula: C25H30ClN7O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.21
• IUPAC Name: 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
• SMILES: CN1CCN(Cc2c(O)ccc(/C=N/NC(=O)NCCNc3ccnc4cc(Cl)ccc34)c2O)CC1
• InChI: InChI=1S/C25H30ClN7O3/c1-32-10-12-33(13-11-32)16-20-23(34)5-2-17(24(20)35)15-30-31-25(36)29-9-8-28-21-6-7-27-22-14-18(26)3-4-19(21)22/h2-7,14-15,34-35H,8-13,16H2,1H3,(H,27,28)(H2,29,31,36)/b30-15+
• InChIKey: UBGVNCXRUKDJQC-FJEPWZHXSA-N
• XLogP: 2.79
• TPSA: 125.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?

The IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea (CID 135783352) is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea.

What is the SMILES notation for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?

The canonical SMILES for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea is CN1CCN(Cc2c(O)ccc(/C=N/NC(=O)NCCNc3ccnc4cc(Cl)ccc34)c2O)CC1.

What is the InChIKey of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?

The InChIKey is UBGVNCXRUKDJQC-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-32-10-12-33(13-11-32)16-20-23(34)5-2-17(24(20)35)15-30-31-25(36)29-9-8-28-21-6-7-27-22-14-18(26)3-4-19(21)22/h2-7,14-15,34-35H,8-13,16H2,1H3,(H,27,28)(H2,29,31,36)/b30-15+.

What are the key properties of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?

1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea has a molecular weight of 512.01 g/mol, XLogP of 2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea is sourced from PubChem (CID 135783352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).