2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C28H27Cl2N7O — CID 5340657

About 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 5340657) has the molecular formula C28H27Cl2N7O and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 5340657
• Molecular Formula: C28H27Cl2N7O
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)c(Cl)c1
• InChI: InChI=1S/C28H27Cl2N7O/c29-22-13-12-21(25(30)17-22)19-38-24-11-7-8-20(16-24)18-31-36-27-33-26(32-23-9-3-1-4-10-23)34-28(35-27)37-14-5-2-6-15-37/h1,3-4,7-13,16-18H,2,5-6,14-15,19H2,(H2,32,33,34,35,36)/b31-18+
• InChIKey: WUDFVVMIMIYDQH-FDAWAROLSA-N
• XLogP: 6.94
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 5340657) is 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Clc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)c(Cl)c1.

What is the InChIKey of 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is WUDFVVMIMIYDQH-FDAWAROLSA-N. The full InChI is InChI=1S/C28H27Cl2N7O/c29-22-13-12-21(25(30)17-22)19-38-24-11-7-8-20(16-24)18-31-36-27-33-26(32-23-9-3-1-4-10-23)34-28(35-27)37-14-5-2-6-15-37/h1,3-4,7-13,16-18H,2,5-6,14-15,19H2,(H2,32,33,34,35,36)/b31-18+.

What are the key properties of 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 548.48 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5340657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).