2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium

C18H21ClN3O5+ — CID 9252441

IUPAC2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O5/c1-21(9-10-27-15-6-3-13(19)4-7-15)12-18(23)20-16-11-14(22(24)25)5-8-17(16)26-2/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)/p+1
InChIKeyVHQUVAZLDXEAMM-UHFFFAOYSA-O
MW394.84 g/mol
LogP1.79
Rot. Bonds9

About 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium

2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9252441) has the molecular formula C18H21ClN3O5+ and a molecular weight of 394.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID9252441
Molecular FormulaC18H21ClN3O5+
Molecular Weight394.84 g/mol
Exact Mass394.12
IUPAC Name2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O5/c1-21(9-10-27-15-6-3-13(19)4-7-15)12-18(23)20-16-11-14(22(24)25)5-8-17(16)26-2/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)/p+1
InChIKeyVHQUVAZLDXEAMM-UHFFFAOYSA-O
XLogP1.79
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.79
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-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 2658205
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
2-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9268719
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514514
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797774
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(2-chloro-4-nitrophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 2513285
4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406721

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium (CID 9252441) is 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium is COc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is VHQUVAZLDXEAMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O5/c1-21(9-10-27-15-6-3-13(19)4-7-15)12-18(23)20-16-11-14(22(24)25)5-8-17(16)26-2/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)/p+1.
What are the key properties of 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium?
2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 394.84 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).