N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide

C20H26F2N2O4 — CID 42904150

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
SMILESCOc1cc(/C=N/OCC(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F
InChIInChI=1S/C20H26F2N2O4/c1-12(16-8-13-3-5-15(16)7-13)24-19(25)11-27-23-10-14-4-6-17(28-20(21)22)18(9-14)26-2/h4,6,9-10,12-13,15-16,20H,3,5,7-8,11H2,1-2H3,(H,24,25)/b23-10+
InChIKeyHVIZQIDRAPSPDX-AUEPDCJTSA-N
MW396.43 g/mol
LogP3.59
Rot. Bonds9

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide (PubChem CID 42904150) has the molecular formula C20H26F2N2O4 and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
PubChem CID42904150
Molecular FormulaC20H26F2N2O4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
SMILESCOc1cc(/C=N/OCC(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F
InChIInChI=1S/C20H26F2N2O4/c1-12(16-8-13-3-5-15(16)7-13)24-19(25)11-27-23-10-14-4-6-17(28-20(21)22)18(9-14)26-2/h4,6,9-10,12-13,15-16,20H,3,5,7-8,11H2,1-2H3,(H,24,25)/b23-10+
InChIKeyHVIZQIDRAPSPDX-AUEPDCJTSA-N
XLogP3.59
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
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-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 124528243
methyl (E)-3-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 46535842
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-pentan-3-ylacetamide
CID 2438469
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 16545202
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 7665174
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide
CID 3963431
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 7665044
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 18276134
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 42967731
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3-methylphenyl)acetamide
CID 7665025
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364700
[2-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364701

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide (CID 42904150) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide is COc1cc(/C=N/OCC(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide?
The InChIKey is HVIZQIDRAPSPDX-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H26F2N2O4/c1-12(16-8-13-3-5-15(16)7-13)24-19(25)11-27-23-10-14-4-6-17(28-20(21)22)18(9-14)26-2/h4,6,9-10,12-13,15-16,20H,3,5,7-8,11H2,1-2H3,(H,24,25)/b23-10+.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide has a molecular weight of 396.43 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide is sourced from PubChem (CID 42904150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).