3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen

C29H37ClN4O3 — CID 172922907

About 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen

3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen (PubChem CID 172922907) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen
• PubChem CID: 172922907
• Molecular Formula: C29H37ClN4O3
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen
• SMILES: C.Cc1cccc(N2CCN(CCOc3ccc(/C=N/NC(=O)c4ccc(O)c(Cl)c4)c(C)c3)CC2)c1.[H][H]
• InChI: InChI=1S/C28H31ClN4O3.CH4.H2/c1-20-4-3-5-24(16-20)33-12-10-32(11-13-33)14-15-36-25-8-6-23(21(2)17-25)19-30-31-28(35)22-7-9-27(34)26(29)18-22;;/h3-9,16-19,34H,10-15H2,1-2H3,(H,31,35);1H4;1H/b30-19+
• InChIKey: MGALOXMMYZLKCK-IKXMTGLRSA-N
• XLogP: 5.51
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen?

The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen (CID 172922907) is 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen?

The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen is C.Cc1cccc(N2CCN(CCOc3ccc(/C=N/NC(=O)c4ccc(O)c(Cl)c4)c(C)c3)CC2)c1.[H][H].

What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen?

The InChIKey is MGALOXMMYZLKCK-IKXMTGLRSA-N. The full InChI is InChI=1S/C28H31ClN4O3.CH4.H2/c1-20-4-3-5-24(16-20)33-12-10-32(11-13-33)14-15-36-25-8-6-23(21(2)17-25)19-30-31-28(35)22-7-9-27(34)26(29)18-22;;/h3-9,16-19,34H,10-15H2,1-2H3,(H,31,35);1H4;1H/b30-19+;;.

What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen?

3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen has a molecular weight of 525.09 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[(E)-[2-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]benzamide;methane;molecular hydrogen is sourced from PubChem (CID 172922907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).