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

C28H28ClN7O — CID 3117575

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

2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3117575) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3117575
• Molecular Formula: C28H28ClN7O
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccc(COc2cccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)cc1
• InChI: InChI=1S/C28H28ClN7O/c29-23-14-12-21(13-15-23)20-37-25-11-7-8-22(18-25)19-30-35-27-32-26(31-24-9-3-1-4-10-24)33-28(34-27)36-16-5-2-6-17-36/h1,3-4,7-15,18-19H,2,5-6,16-17,20H2,(H2,31,32,33,34,35)
• InChIKey: OWCTYMXRMIMXOL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	6.28
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-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 3117575) is 2-N-[[3-[(4-chlorophenyl)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-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Clc1ccc(COc2cccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)cc1.

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

The InChIKey is OWCTYMXRMIMXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c29-23-14-12-21(13-15-23)20-37-25-11-7-8-22(18-25)19-30-35-27-32-26(31-24-9-3-1-4-10-24)33-28(34-27)36-16-5-2-6-17-36/h1,3-4,7-15,18-19H,2,5-6,16-17,20H2,(H2,31,32,33,34,35).

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

2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 514.03 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3117575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).