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

C36H35Cl2N7O — CID 3114165

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

6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3114165) has the molecular formula C36H35Cl2N7O and a molecular weight of 652.63 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 3114165
• Molecular Formula: C36H35Cl2N7O
• Molecular Weight: 652.63 g/mol
• Exact Mass: 651.23
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(Nc2nc(NN=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C36H35Cl2N7O/c1-25-7-13-31(14-8-25)40-34-41-35(43-36(42-34)45-19-17-27(18-20-45)21-26-5-3-2-4-6-26)44-39-23-28-9-15-32(16-10-28)46-24-29-11-12-30(37)22-33(29)38/h2-16,22-23,27H,17-21,24H2,1H3,(H2,40,41,42,43,44)
• InChIKey: WPWDPCCMGGGHKV-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	8.71
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 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 3114165) is 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(NN=Cc3ccc(OCc4ccc(Cl)cc4Cl)cc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.

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

The InChIKey is WPWDPCCMGGGHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N7O/c1-25-7-13-31(14-8-25)40-34-41-35(43-36(42-34)45-19-17-27(18-20-45)21-26-5-3-2-4-6-26)44-39-23-28-9-15-32(16-10-28)46-24-29-11-12-30(37)22-33(29)38/h2-16,22-23,27H,17-21,24H2,1H3,(H2,40,41,42,43,44).

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

6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 652.63 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-2-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3114165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).