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

C20H22F2N3O3+ — CID 7928209

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
SMILESCOc1cc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1OC(F)F
InChIInChI=1S/C20H21F2N3O3/c1-13(19(26)24-16-6-4-5-14(9-16)11-23)25(2)12-15-7-8-17(28-20(21)22)18(10-15)27-3/h4-10,13,20H,12H2,1-3H3,(H,24,26)/p+1/t13-/m1/s1
InChIKeyGZTZLBQGLYIGHN-CYBMUJFWSA-O
MW390.41 g/mol
LogP2.21
Rot. Bonds8

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

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium (PubChem CID 7928209) has the molecular formula C20H22F2N3O3+ and a molecular weight of 390.41 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
PubChem CID7928209
Molecular FormulaC20H22F2N3O3+
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
SMILESCOc1cc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1OC(F)F
InChIInChI=1S/C20H21F2N3O3/c1-13(19(26)24-16-6-4-5-14(9-16)11-23)25(2)12-15-7-8-17(28-20(21)22)18(10-15)27-3/h4-10,13,20H,12H2,1-3H3,(H,24,26)/p+1/t13-/m1/s1
InChIKeyGZTZLBQGLYIGHN-CYBMUJFWSA-O
XLogP2.21
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 9104739
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 8517202
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516885
(2R)-N-(3-cyanophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432176
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
(2R)-N-(3-acetylphenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757274
(2R)-N-(3-bromophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 8978416
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
N-[2-(3-cyanoanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113001935

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium (CID 7928209) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium is COc1cc(C[NH+](C)[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1OC(F)F.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
The InChIKey is GZTZLBQGLYIGHN-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H21F2N3O3/c1-13(19(26)24-16-6-4-5-14(9-16)11-23)25(2)12-15-7-8-17(28-20(21)22)18(10-15)27-3/h4-10,13,20H,12H2,1-3H3,(H,24,26)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium has a molecular weight of 390.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium is sourced from PubChem (CID 7928209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).