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

C31H34Cl3N7O — CID 146050795

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

2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 146050795) has the molecular formula C31H34Cl3N7O and a molecular weight of 627.02 g/mol. Its IUPAC name is 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 146050795
• Molecular Formula: C31H34Cl3N7O
• Molecular Weight: 627.02 g/mol
• Exact Mass: 625.19
• IUPAC Name: 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: Cc1cccc(Nc2nc(N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)nc(N3CCC(C)CC3)n2)c1C.Cl
• InChI: InChI=1S/C31H33Cl2N7O.ClH/c1-20-13-15-40(16-14-20)31-37-29(35-28-6-4-5-21(2)22(28)3)36-30(38-31)39-34-18-23-7-11-26(12-8-23)41-19-24-9-10-25(32)17-27(24)33;/h4-12,17-18,20H,13-16,19H2,1-3H3,(H2,35,36,37,38,39);1H/b34-18+
• InChIKey: YFCSPFJGXTWLHJ-YRRVWJCVSA-N
• XLogP: 8.22
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.02
LogP ≤ 5	8.22
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)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 146050795) is 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.

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

The canonical SMILES for 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1cccc(Nc2nc(N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)nc(N3CCC(C)CC3)n2)c1C.Cl.

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

The InChIKey is YFCSPFJGXTWLHJ-YRRVWJCVSA-N. The full InChI is InChI=1S/C31H33Cl2N7O.ClH/c1-20-13-15-40(16-14-20)31-37-29(35-28-6-4-5-21(2)22(28)3)36-30(38-31)39-34-18-23-7-11-26(12-8-23)41-19-24-9-10-25(32)17-27(24)33;/h4-12,17-18,20H,13-16,19H2,1-3H3,(H2,35,36,37,38,39);1H/b34-18+;.

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

2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 627.02 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 146050795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).