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

C37H36BrCl2N7O3 — CID 6153777

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

6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 6153777) has the molecular formula C37H36BrCl2N7O3 and a molecular weight of 777.55 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 6153777
• Molecular Formula: C37H36BrCl2N7O3
• Molecular Weight: 777.55 g/mol
• Exact Mass: 775.14
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc(Nc2nc(N/N=C\c3cc(Br)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C37H36BrCl2N7O3/c1-48-30-12-10-29(11-13-30)42-35-43-36(45-37(44-35)47-16-14-25(15-17-47)18-24-6-4-3-5-7-24)46-41-22-26-19-31(38)34(33(20-26)49-2)50-23-27-8-9-28(39)21-32(27)40/h3-13,19-22,25H,14-18,23H2,1-2H3,(H2,42,43,44,45,46)/b41-22-
• InChIKey: UGIUZBNHNCQRRB-YTJQMYRNSA-N
• XLogP: 9.19
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.55
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 6153777) is 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N/N=C\c3cc(Br)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.

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

The InChIKey is UGIUZBNHNCQRRB-YTJQMYRNSA-N. The full InChI is InChI=1S/C37H36BrCl2N7O3/c1-48-30-12-10-29(11-13-30)42-35-43-36(45-37(44-35)47-16-14-25(15-17-47)18-24-6-4-3-5-7-24)46-41-22-26-19-31(38)34(33(20-26)49-2)50-23-27-8-9-28(39)21-32(27)40/h3-13,19-22,25H,14-18,23H2,1-2H3,(H2,42,43,44,45,46)/b41-22-.

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

6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 777.55 g/mol, XLogP of 9.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-2-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6153777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).