N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide

C20H22F2N2O6 — CID 55509928

IUPACN-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N(C)C(C)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C20H22F2N2O6/c1-12(13-5-6-15(21)16(22)9-13)23(2)20(25)14-10-18(29-4)19(30-8-7-28-3)11-17(14)24(26)27/h5-6,9-12H,7-8H2,1-4H3
InChIKeyBLKVHRJUHAAMKJ-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.74
Rot. Bonds9

About N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide

N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide (PubChem CID 55509928) has the molecular formula C20H22F2N2O6 and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
PubChem CID55509928
Molecular FormulaC20H22F2N2O6
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N(C)C(C)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C20H22F2N2O6/c1-12(13-5-6-15(21)16(22)9-13)23(2)20(25)14-10-18(29-4)19(30-8-7-28-3)11-17(14)24(26)27/h5-6,9-12H,7-8H2,1-4H3
InChIKeyBLKVHRJUHAAMKJ-UHFFFAOYSA-N
XLogP3.74
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxy-N-methylbenzamide
CID 55509693
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 24563230
5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
2-amino-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbenzamide
CID 60952393
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 55466784
N-[1-(4-ethylphenyl)-2-methylpropyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466175
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide (CID 55509928) is N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)N(C)C(C)c2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
The InChIKey is BLKVHRJUHAAMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O6/c1-12(13-5-6-15(21)16(22)9-13)23(2)20(25)14-10-18(29-4)19(30-8-7-28-3)11-17(14)24(26)27/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide?
N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide has a molecular weight of 424.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 55509928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).