(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium

C20H26N3O5+ — CID 8709146

IUPAC(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1OC
InChIInChI=1S/C20H25N3O5/c1-13-9-10-16(23(25)26)19(14(13)2)21-18(24)12-22(3)11-15-7-6-8-17(27-4)20(15)28-5/h6-10H,11-12H2,1-5H3,(H,21,24)/p+1
InChIKeyWQROTSXFDTVINY-UHFFFAOYSA-O
MW388.44 g/mol
LogP1.88
Rot. Bonds8

About (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium

(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8709146) has the molecular formula C20H26N3O5+ and a molecular weight of 388.44 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8709146
Molecular FormulaC20H26N3O5+
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1OC
InChIInChI=1S/C20H25N3O5/c1-13-9-10-16(23(25)26)19(14(13)2)21-18(24)12-22(3)11-15-7-6-8-17(27-4)20(15)28-5/h6-10H,11-12H2,1-5H3,(H,21,24)/p+1
InChIKeyWQROTSXFDTVINY-UHFFFAOYSA-O
XLogP1.88
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8717795
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 8709472
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9136616
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894
(2,3-dimethoxyphenyl)methyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2699286
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925
[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9221875
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8710865
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium (CID 8709146) is (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is WQROTSXFDTVINY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O5/c1-13-9-10-16(23(25)26)19(14(13)2)21-18(24)12-22(3)11-15-7-6-8-17(27-4)20(15)28-5/h6-10H,11-12H2,1-5H3,(H,21,24)/p+1.
What are the key properties of (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium?
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8709146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).