(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide

C18H18F2N2O3 — CID 129420682

IUPAC(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide
SMILESCCOc1ccc(C=NO[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H18F2N2O3/c1-3-24-15-7-4-13(5-8-15)11-21-25-12(2)18(23)22-14-6-9-16(19)17(20)10-14/h4-12H,3H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyIQNLYDWTVUNPAB-LBPRGKRZSA-N
MW348.35 g/mol
LogP3.74
Rot. Bonds7

About (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide

(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide (PubChem CID 129420682) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide
PubChem CID129420682
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide
SMILESCCOc1ccc(C=NO[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H18F2N2O3/c1-3-24-15-7-4-13(5-8-15)11-21-25-12(2)18(23)22-14-6-9-16(19)17(20)10-14/h4-12H,3H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyIQNLYDWTVUNPAB-LBPRGKRZSA-N
XLogP3.74
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(E)-(4-ethoxyphenyl)methylideneamino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511868
(2R)-N-(4-chlorophenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 7670002
(2S)-2-[(4-ethoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 129449168
(2R)-N-(3-cyanophenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 7669953
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 8984635
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943860
N-(3-chloro-4-fluorophenyl)-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]oxypropanamide
CID 24511891
2-(4-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511595
(2R)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 28549425
N-(3,4-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613478
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
(2R)-2-[(Z)-(4-ethylphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7699307

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide (CID 129420682) is (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide is CCOc1ccc(C=NO[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide?
The InChIKey is IQNLYDWTVUNPAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-3-24-15-7-4-13(5-8-15)11-21-25-12(2)18(23)22-14-6-9-16(19)17(20)10-14/h4-12H,3H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide?
(2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide has a molecular weight of 348.35 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-[(4-ethoxyphenyl)methylideneamino]oxypropanamide is sourced from PubChem (CID 129420682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).