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

C31H30F3N5O2 — CID 123944991

IUPAC3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILESCCOCCC(C)/N=c1\cc2n(-c3ccc(OC(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1ccc(C)nc1
InChIInChI=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+
InChIKeyXZOPWHYDFSPISK-KJFHWCLQSA-N
MW561.61 g/mol
LogP7.19
Rot. Bonds9

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 Name3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
PubChem CID123944991
Molecular FormulaC31H30F3N5O2
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC Name3-(4-ethoxybutan-2-ylimino)-N-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILESCCOCCC(C)/N=c1\cc2n(-c3ccc(OC(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1ccc(C)nc1
InChIInChI=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+
InChIKeyXZOPWHYDFSPISK-KJFHWCLQSA-N
XLogP7.19
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).