N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C28H35N7O2 — CID 3871762

About N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 3871762) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 3871762
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• SMILES: Cc1ccc(OCCOc2ccc(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1C
• InChI: InChI=1S/C28H35N7O2/c1-21-7-10-25(19-22(21)2)37-18-17-36-24-11-8-23(9-12-24)20-29-33-26-30-27(34-13-3-4-14-34)32-28(31-26)35-15-5-6-16-35/h7-12,19-20H,3-6,13-18H2,1-2H3,(H,30,31,32,33)
• InChIKey: SULRAKBZDXYRCR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 3871762) is N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is Cc1ccc(OCCOc2ccc(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1C.

What is the InChIKey of N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is SULRAKBZDXYRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-21-7-10-25(19-22(21)2)37-18-17-36-24-11-8-23(9-12-24)20-29-33-26-30-27(34-13-3-4-14-34)32-28(31-26)35-15-5-6-16-35/h7-12,19-20H,3-6,13-18H2,1-2H3,(H,30,31,32,33).

What are the key properties of N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 501.64 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3871762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).