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

C21H22N4O3 — CID 110340847

IUPAC3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
SMILESCC(C)Oc1cccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-16-7-5-6-15(12-16)13-22-25-20(26)11-10-19-21(27)24-18-9-4-3-8-17(18)23-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,27)(H,25,26)/b22-13+
InChIKeyQSMGAVJUZBCSKC-LPYMAVHISA-N
MW378.43 g/mol
LogP2.79
Rot. Bonds7

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

3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide (PubChem CID 110340847) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
PubChem CID110340847
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
SMILESCC(C)Oc1cccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H22N4O3/c1-14(2)28-16-7-5-6-15(12-16)13-22-25-20(26)11-10-19-21(27)24-18-9-4-3-8-17(18)23-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,27)(H,25,26)/b22-13+
InChIKeyQSMGAVJUZBCSKC-LPYMAVHISA-N
XLogP2.79
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.79
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-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538064
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538029
N-[(E)-benzylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 6877145
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338901
[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 110509725
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339461
N-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338045
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786973
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
CID 110338874
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338723
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786975
[4-[(E)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341147

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide (CID 110340847) is 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide is CC(C)Oc1cccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]c2=O)c1.
What is the InChIKey of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide?
The InChIKey is QSMGAVJUZBCSKC-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(2)28-16-7-5-6-15(12-16)13-22-25-20(26)11-10-19-21(27)24-18-9-4-3-8-17(18)23-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,27)(H,25,26)/b22-13+.
What are the key properties of 3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide?
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide has a molecular weight of 378.43 g/mol, XLogP of 2.79, 7 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)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 110340847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).