2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide

C20H23F2N3O6 — CID 46632237

IUPAC2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N(C)Cc2ccc(OC(F)F)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23F2N3O6/c1-12(19(26)23-15-7-6-14(29-3)10-16(15)25(27)28)24(2)11-13-5-8-17(31-20(21)22)18(9-13)30-4/h5-10,12,20H,11H2,1-4H3,(H,23,26)
InChIKeyGIBGRHARTFLKNC-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.67
Rot. Bonds10

About 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 46632237) has the molecular formula C20H23F2N3O6 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID46632237
Molecular FormulaC20H23F2N3O6
Molecular Weight439.42 g/mol
Exact Mass439.16
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N(C)Cc2ccc(OC(F)F)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23F2N3O6/c1-12(19(26)23-15-7-6-14(29-3)10-16(15)25(27)28)24(2)11-13-5-8-17(31-20(21)22)18(9-13)30-4/h5-10,12,20H,11H2,1-4H3,(H,23,26)
InChIKeyGIBGRHARTFLKNC-UHFFFAOYSA-N
XLogP3.67
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(2,4-dimethylphenyl)propanamide
CID 46632198
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2,4-dimethoxyphenyl)propanamide
CID 86918893
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 55524825
N-(4-bromophenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55628132
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-N-naphthalen-2-ylpropanamide
CID 55628174
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,4-dimethylphenyl)propanamide
CID 46405979
N-(2,5-dimethoxyphenyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 51171449
(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9054255

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 46632237) is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)C(C)N(C)Cc2ccc(OC(F)F)c(OC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is GIBGRHARTFLKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O6/c1-12(19(26)23-15-7-6-14(29-3)10-16(15)25(27)28)24(2)11-13-5-8-17(31-20(21)22)18(9-13)30-4/h5-10,12,20H,11H2,1-4H3,(H,23,26).
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide?
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 439.42 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 46632237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).