(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

C21H28N3O6+ — CID 8550948

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H27N3O6/c1-13-9-19(29-5)20(30-6)10-15(13)12-23(3)14(2)21(25)22-17-11-16(24(26)27)7-8-18(17)28-4/h7-11,14H,12H2,1-6H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyWWQNYDIHLFIYGU-AWEZNQCLSA-O
MW418.47 g/mol
LogP1.97
Rot. Bonds9

About (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8550948) has the molecular formula C21H28N3O6+ and a molecular weight of 418.47 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8550948
Molecular FormulaC21H28N3O6+
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H27N3O6/c1-13-9-19(29-5)20(30-6)10-15(13)12-23(3)14(2)21(25)22-17-11-16(24(26)27)7-8-18(17)28-4/h7-11,14H,12H2,1-6H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyWWQNYDIHLFIYGU-AWEZNQCLSA-O
XLogP1.97
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
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'}

Analyze (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9460714
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434088
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514514
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]azanium
CID 8551611
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2608985

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (CID 8550948) is (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is WWQNYDIHLFIYGU-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H27N3O6/c1-13-9-19(29-5)20(30-6)10-15(13)12-23(3)14(2)21(25)22-17-11-16(24(26)27)7-8-18(17)28-4/h7-11,14H,12H2,1-6H3,(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 418.47 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8550948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).