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

C18H22N3O5+ — CID 8778305

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C18H21N3O5/c1-20(11-13-4-7-15(25-2)8-5-13)12-18(22)19-16-9-6-14(21(23)24)10-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,19,22)/p+1
InChIKeyDPWGOHQGIZLGGJ-UHFFFAOYSA-O
MW360.39 g/mol
LogP1.27
Rot. Bonds8

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 8778305) has the molecular formula C18H22N3O5+ and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
PubChem CID8778305
Molecular FormulaC18H22N3O5+
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C18H21N3O5/c1-20(11-13-4-7-15(25-2)8-5-13)12-18(22)19-16-9-6-14(21(23)24)10-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,19,22)/p+1
InChIKeyDPWGOHQGIZLGGJ-UHFFFAOYSA-O
XLogP1.27
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.27
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'}

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798670
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
N-(2-methoxy-4-nitrophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 18586327
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221659
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
(6-methoxynaphthalen-2-yl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9054234

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium (CID 8778305) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is DPWGOHQGIZLGGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O5/c1-20(11-13-4-7-15(25-2)8-5-13)12-18(22)19-16-9-6-14(21(23)24)10-17(16)26-3/h4-10H,11-12H2,1-3H3,(H,19,22)/p+1.
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 360.39 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8778305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).