(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium

C20H26N3O6+ — CID 8798670

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OC
InChIInChI=1S/C20H25N3O6/c1-5-29-17-9-6-14(10-19(17)28-4)12-22(2)13-20(24)21-16-8-7-15(23(25)26)11-18(16)27-3/h6-11H,5,12-13H2,1-4H3,(H,21,24)/p+1
InChIKeyAAUDNXIFVBQMPL-UHFFFAOYSA-O
MW404.44 g/mol
LogP1.66
Rot. Bonds10

About (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium

(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8798670) has the molecular formula C20H26N3O6+ and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8798670
Molecular FormulaC20H26N3O6+
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OC
InChIInChI=1S/C20H25N3O6/c1-5-29-17-9-6-14(10-19(17)28-4)12-22(2)13-20(24)21-16-8-7-15(23(25)26)11-18(16)27-3/h6-11H,5,12-13H2,1-4H3,(H,21,24)/p+1
InChIKeyAAUDNXIFVBQMPL-UHFFFAOYSA-O
XLogP1.66
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.66
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'}

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Related Compounds

(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798663
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8798742
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656813
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2495726
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 8798670) is (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is AAUDNXIFVBQMPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O6/c1-5-29-17-9-6-14(10-19(17)28-4)12-22(2)13-20(24)21-16-8-7-15(23(25)26)11-18(16)27-3/h6-11H,5,12-13H2,1-4H3,(H,21,24)/p+1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 404.44 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8798670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).