4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide

C13H15F2N3O6 — CID 24654795

IUPAC4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(=O)N(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C13H15F2N3O6/c1-17(2)11(19)6-16-12(20)7-4-9(23-3)10(24-13(14)15)5-8(7)18(21)22/h4-5,13H,6H2,1-3H3,(H,16,20)
InChIKeyNCPHPUSJHMTCMW-UHFFFAOYSA-N
MW347.27 g/mol
LogP1.02
Rot. Bonds7

About 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide

4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide (PubChem CID 24654795) has the molecular formula C13H15F2N3O6 and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
PubChem CID24654795
Molecular FormulaC13H15F2N3O6
Molecular Weight347.27 g/mol
Exact Mass347.09
IUPAC Name4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(=O)N(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C13H15F2N3O6/c1-17(2)11(19)6-16-12(20)7-4-9(23-3)10(24-13(14)15)5-8(7)18(21)22/h4-5,13H,6H2,1-3H3,(H,16,20)
InChIKeyNCPHPUSJHMTCMW-UHFFFAOYSA-N
XLogP1.02
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.02
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-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 119037234
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
CID 46418358
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
CID 86849761
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
CID 32895805
4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 46585013

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide (CID 24654795) is 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide is COc1cc(C(=O)NCC(=O)N(C)C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is NCPHPUSJHMTCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O6/c1-17(2)11(19)6-16-12(20)7-4-9(23-3)10(24-13(14)15)5-8(7)18(21)22/h4-5,13H,6H2,1-3H3,(H,16,20).
What are the key properties of 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide?
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 347.27 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 24654795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).