N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C31H38N8O — CID 3871754

About N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 3871754) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• PubChem CID: 3871754
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• SMILES: Cc1cccc(OCCn2cc(C=NNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c3ccccc32)c1
• InChI: InChI=1S/C31H38N8O/c1-24-11-10-12-26(21-24)40-20-19-39-23-25(27-13-4-5-14-28(27)39)22-32-36-29-33-30(37-15-6-2-7-16-37)35-31(34-29)38-17-8-3-9-18-38/h4-5,10-14,21-23H,2-3,6-9,15-20H2,1H3,(H,33,34,35,36)
• InChIKey: OVLAPKCPGFTMSV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 83.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_thiophene_A(11)', '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-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 3871754) is N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is Cc1cccc(OCCn2cc(C=NNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c3ccccc32)c1.

What is the InChIKey of N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The InChIKey is OVLAPKCPGFTMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-24-11-10-12-26(21-24)40-20-19-39-23-25(27-13-4-5-14-28(27)39)22-32-36-29-33-30(37-15-6-2-7-16-37)35-31(34-29)38-17-8-3-9-18-38/h4-5,10-14,21-23H,2-3,6-9,15-20H2,1H3,(H,33,34,35,36).

What are the key properties of N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 538.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 3871754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).