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

C26H24N4O3 — CID 110338874

IUPAC3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H24N4O3/c31-25(15-14-24-26(32)29-23-9-5-4-8-22(23)28-24)30-27-18-20-10-12-21(13-11-20)33-17-16-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,29,32)(H,30,31)/b27-18+
InChIKeyAEYSPUSFIKZCLX-OVVQPSECSA-N
MW440.50 g/mol
LogP3.63
Rot. Bonds9

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

3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide (PubChem CID 110338874) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
PubChem CID110338874
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H24N4O3/c31-25(15-14-24-26(32)29-23-9-5-4-8-22(23)28-24)30-27-18-20-10-12-21(13-11-20)33-17-16-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,29,32)(H,30,31)/b27-18+
InChIKeyAEYSPUSFIKZCLX-OVVQPSECSA-N
XLogP3.63
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-benzylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 6877145
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338723
[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 110509725
[4-[(E)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341147
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338901
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
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339461
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110340847
N-[(Z)-furan-2-ylmethylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538062
N-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338045
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538029

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide?
The IUPAC name of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide (CID 110338874) is 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide?
The canonical SMILES for 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide is O=C(CCc1nc2ccccc2[nH]c1=O)N/N=C/c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide?
The InChIKey is AEYSPUSFIKZCLX-OVVQPSECSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-25(15-14-24-26(32)29-23-9-5-4-8-22(23)28-24)30-27-18-20-10-12-21(13-11-20)33-17-16-19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,29,32)(H,30,31)/b27-18+.
What are the key properties of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide?
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide has a molecular weight of 440.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 110338874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).