[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium

C21H25F2N2O4+ — CID 9104739

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
SMILESCOc1cc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(F)F
InChIInChI=1S/C21H24F2N2O4/c1-13(20(27)24-17-7-5-6-16(11-17)14(2)26)25(3)12-15-8-9-18(29-21(22)23)19(10-15)28-4/h5-11,13,21H,12H2,1-4H3,(H,24,27)/p+1/t13-/m1/s1
InChIKeyAUJDMWYOXLHECW-CYBMUJFWSA-O
MW407.44 g/mol
LogP2.54
Rot. Bonds9

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium (PubChem CID 9104739) has the molecular formula C21H25F2N2O4+ and a molecular weight of 407.44 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
PubChem CID9104739
Molecular FormulaC21H25F2N2O4+
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
SMILESCOc1cc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(F)F
InChIInChI=1S/C21H24F2N2O4/c1-13(20(27)24-17-7-5-6-16(11-17)14(2)26)25(3)12-15-8-9-18(29-21(22)23)19(10-15)28-4/h5-11,13,21H,12H2,1-4H3,(H,24,27)/p+1/t13-/m1/s1
InChIKeyAUJDMWYOXLHECW-CYBMUJFWSA-O
XLogP2.54
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 7928209
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261721
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251362
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
N-(3-acetylphenyl)-2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxypropanamide
CID 55365572
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 8517202
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494600
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 55524825
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylazanium
CID 7509381
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706284

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium (CID 9104739) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium is COc1cc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(F)F.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
The InChIKey is AUJDMWYOXLHECW-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H24F2N2O4/c1-13(20(27)24-17-7-5-6-16(11-17)14(2)26)25(3)12-15-8-9-18(29-21(22)23)19(10-15)28-4/h5-11,13,21H,12H2,1-4H3,(H,24,27)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium has a molecular weight of 407.44 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium is sourced from PubChem (CID 9104739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).