N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide

C18H17F2N3O6 — CID 46418358

IUPACN-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H17F2N3O6/c1-22(10-16(24)21-11-6-4-3-5-7-11)17(25)12-8-14(28-2)15(29-18(19)20)9-13(12)23(26)27/h3-9,18H,10H2,1-2H3,(H,21,24)
InChIKeyZDIXKQVCUFBUKD-UHFFFAOYSA-N
MW409.35 g/mol
LogP2.92
Rot. Bonds8

About N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide

N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide (PubChem CID 46418358) has the molecular formula C18H17F2N3O6 and a molecular weight of 409.35 g/mol. Its IUPAC name is N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
PubChem CID46418358
Molecular FormulaC18H17F2N3O6
Molecular Weight409.35 g/mol
Exact Mass409.11
IUPAC NameN-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H17F2N3O6/c1-22(10-16(24)21-11-6-4-3-5-7-11)17(25)12-8-14(28-2)15(29-18(19)20)9-13(12)23(26)27/h3-9,18H,10H2,1-2H3,(H,21,24)
InChIKeyZDIXKQVCUFBUKD-UHFFFAOYSA-N
XLogP2.92
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24661002
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
CID 32895805
2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
CID 31694598
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
2-(difluoromethoxy)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 42052918
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
2-(difluoromethoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 42056084
N-(2-anilino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 46418355

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide (CID 46418358) is N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide is COc1cc(C(=O)N(C)CC(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide?
The InChIKey is ZDIXKQVCUFBUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O6/c1-22(10-16(24)21-11-6-4-3-5-7-11)17(25)12-8-14(28-2)15(29-18(19)20)9-13(12)23(26)27/h3-9,18H,10H2,1-2H3,(H,21,24).
What are the key properties of N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide?
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide has a molecular weight of 409.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 46418358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).