2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol

C22H26N4O4 — CID 146244259

IUPAC2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
SMILESCCO/N=C(\C)c1cnc2ccc(N(CCO)c3cc(OC)cc(OC)c3)cc2n1
InChIInChI=1S/C22H26N4O4/c1-5-30-25-15(2)22-14-23-20-7-6-16(12-21(20)24-22)26(8-9-27)17-10-18(28-3)13-19(11-17)29-4/h6-7,10-14,27H,5,8-9H2,1-4H3/b25-15+
InChIKeyLDFGWWXLJNQGAL-MFKUBSTISA-N
MW410.47 g/mol
LogP3.54
Rot. Bonds9

About 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol

2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol (PubChem CID 146244259) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol.

Molecular Properties

Compound Name2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
PubChem CID146244259
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
SMILESCCO/N=C(\C)c1cnc2ccc(N(CCO)c3cc(OC)cc(OC)c3)cc2n1
InChIInChI=1S/C22H26N4O4/c1-5-30-25-15(2)22-14-23-20-7-6-16(12-21(20)24-22)26(8-9-27)17-10-18(28-3)13-19(11-17)29-4/h6-7,10-14,27H,5,8-9H2,1-4H3/b25-15+
InChIKeyLDFGWWXLJNQGAL-MFKUBSTISA-N
XLogP3.54
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
The IUPAC name of 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol (CID 146244259) is 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol.
What is the SMILES notation for 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
The canonical SMILES for 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol is CCO/N=C(\C)c1cnc2ccc(N(CCO)c3cc(OC)cc(OC)c3)cc2n1.
What is the InChIKey of 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
The InChIKey is LDFGWWXLJNQGAL-MFKUBSTISA-N. The full InChI is InChI=1S/C22H26N4O4/c1-5-30-25-15(2)22-14-23-20-7-6-16(12-21(20)24-22)26(8-9-27)17-10-18(28-3)13-19(11-17)29-4/h6-7,10-14,27H,5,8-9H2,1-4H3/b25-15+.
What are the key properties of 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol?
2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol has a molecular weight of 410.47 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol is sourced from PubChem (CID 146244259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).