N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

C22H24N4O4 — CID 110338901

IUPACN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESCCOc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1OCC
InChIInChI=1S/C22H24N4O4/c1-3-29-19-11-9-15(13-20(19)30-4-2)14-23-26-21(27)12-10-18-22(28)25-17-8-6-5-7-16(17)24-18/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,25,28)(H,26,27)/b23-14+
InChIKeyCEEPVRUBGPNKLJ-OEAKJJBVSA-N
MW408.46 g/mol
LogP2.80
Rot. Bonds9

About N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (PubChem CID 110338901) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
PubChem CID110338901
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESCCOc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1OCC
InChIInChI=1S/C22H24N4O4/c1-3-29-19-11-9-15(13-20(19)30-4-2)14-23-26-21(27)12-10-18-22(28)25-17-8-6-5-7-16(17)24-18/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,25,28)(H,26,27)/b23-14+
InChIKeyCEEPVRUBGPNKLJ-OEAKJJBVSA-N
XLogP2.80
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538029
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339461
N-[(E)-benzylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 6877145
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786975
N-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538064
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786973
[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 110509725
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110340847
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
CID 110338874
N-[(E)-(2-hexoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339499
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338723
N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110509730

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The IUPAC name of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (CID 110338901) is N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.
What is the SMILES notation for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The canonical SMILES for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is CCOc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1OCC.
What is the InChIKey of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The InChIKey is CEEPVRUBGPNKLJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-29-19-11-9-15(13-20(19)30-4-2)14-23-26-21(27)12-10-18-22(28)25-17-8-6-5-7-16(17)24-18/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,25,28)(H,26,27)/b23-14+.
What are the key properties of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide has a molecular weight of 408.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is sourced from PubChem (CID 110338901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).