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

C17H19ClN3O4+ — CID 8794772

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H18ClN3O4/c1-20(10-12-4-3-5-14(8-12)25-2)11-17(22)19-16-7-6-13(21(23)24)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,19,22)/p+1
InChIKeyBJKIHNLOPJLSHQ-UHFFFAOYSA-O
MW364.81 g/mol
LogP1.91
Rot. Bonds7

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8794772) has the molecular formula C17H19ClN3O4+ and a molecular weight of 364.81 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID8794772
Molecular FormulaC17H19ClN3O4+
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H18ClN3O4/c1-20(10-12-4-3-5-14(8-12)25-2)11-17(22)19-16-7-6-13(21(23)24)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,19,22)/p+1
InChIKeyBJKIHNLOPJLSHQ-UHFFFAOYSA-O
XLogP1.91
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-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

(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8961869
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639
(3-methoxyphenyl)methyl-methyl-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 2656717

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 8794772) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is BJKIHNLOPJLSHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O4/c1-20(10-12-4-3-5-14(8-12)25-2)11-17(22)19-16-7-6-13(21(23)24)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,19,22)/p+1.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 364.81 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8794772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).