3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

C31H30F3N5O2 — CID 123944991

About 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (PubChem CID 123944991) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.

Molecular Properties

• Compound Name: 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
• PubChem CID: 123944991
• Molecular Formula: C31H30F3N5O2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
• SMILES: CCOCCC(C)/N=c1\cc2n(-c3ccc(OC(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1ccc(C)nc1
• InChI: InChI=1S/C31H30F3N5O2/c1-4-40-16-15-21(3)36-27-18-30-28(17-26(27)37-22-10-9-20(2)35-19-22)38-25-7-5-6-8-29(25)39(30)23-11-13-24(14-12-23)41-31(32,33)34/h5-14,17-19,21,37H,4,15-16H2,1-3H3/b36-27+
• InChIKey: XZOPWHYDFSPISK-KJFHWCLQSA-N
• XLogP: 7.19
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

The IUPAC name of 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (CID 123944991) is 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.

What is the SMILES notation for 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

The canonical SMILES for 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is CCOCCC(C)/N=c1\cc2n(-c3ccc(OC(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1ccc(C)nc1.

What is the InChIKey of 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

The InChIKey is XZOPWHYDFSPISK-KJFHWCLQSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-4-40-16-15-21(3)36-27-18-30-28(17-26(27)37-22-10-9-20(2)35-19-22)38-25-7-5-6-8-29(25)39(30)23-11-13-24(14-12-23)41-31(32,33)34/h5-14,17-19,21,37H,4,15-16H2,1-3H3/b36-27+.

What are the key properties of 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine has a molecular weight of 561.61 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is sourced from PubChem (CID 123944991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).