2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C20H22F2N2O5 — CID 24511642

IUPAC2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)O/N=C/c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C20H22F2N2O5/c1-13(29-24-12-14-4-7-16(8-5-14)28-20(21)22)19(25)23-11-15-6-9-17(26-2)18(10-15)27-3/h4-10,12-13,20H,11H2,1-3H3,(H,23,25)/b24-12+
InChIKeyFTKWTEQGUBPERG-WYMPLXKRSA-N
MW408.40 g/mol
LogP3.36
Rot. Bonds10

About 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide

2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 24511642) has the molecular formula C20H22F2N2O5 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID24511642
Molecular FormulaC20H22F2N2O5
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC Name2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)O/N=C/c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C20H22F2N2O5/c1-13(29-24-12-14-4-7-16(8-5-14)28-20(21)22)19(25)23-11-15-6-9-17(26-2)18(10-15)27-3/h4-10,12-13,20H,11H2,1-3H3,(H,23,25)/b24-12+
InChIKeyFTKWTEQGUBPERG-WYMPLXKRSA-N
XLogP3.36
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417
2-[4-(difluoromethoxy)phenyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 51200356
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 26531500
N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 17070225
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55870520
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 24511642) is 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)O/N=C/c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is FTKWTEQGUBPERG-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H22F2N2O5/c1-13(29-24-12-14-4-7-16(8-5-14)28-20(21)22)19(25)23-11-15-6-9-17(26-2)18(10-15)27-3/h4-10,12-13,20H,11H2,1-3H3,(H,23,25)/b24-12+.
What are the key properties of 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 408.40 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 24511642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).