N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C27H33N9O4 — CID 126205804

About N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 126205804) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• PubChem CID: 126205804
• Molecular Formula: C27H33N9O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
• SMILES: CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C27H33N9O4/c1-2-39-23-17-20(9-11-22(23)40-24-12-10-21(19-28-24)36(37)38)18-29-33-25-30-26(34-13-5-3-6-14-34)32-27(31-25)35-15-7-4-8-16-35/h9-12,17-19H,2-8,13-16H2,1H3,(H,30,31,32,33)/b29-18+
• InChIKey: PEQQMGKAEYCWRK-RDRPBHBLSA-N
• XLogP: 4.79
• TPSA: 144.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 126205804) is N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

The InChIKey is PEQQMGKAEYCWRK-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-2-39-23-17-20(9-11-22(23)40-24-12-10-21(19-28-24)36(37)38)18-29-33-25-30-26(34-13-5-3-6-14-34)32-27(31-25)35-15-7-4-8-16-35/h9-12,17-19H,2-8,13-16H2,1H3,(H,30,31,32,33)/b29-18+.

What are the key properties of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?

N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 547.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 126205804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).