[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium

C18H21ClN3O4+ — CID 8805390

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
SMILESCOc1ccc(C)cc1C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClN3O4/c1-12-4-7-17(26-3)13(8-12)10-21(2)11-18(23)20-16-6-5-14(22(24)25)9-15(16)19/h4-9H,10-11H2,1-3H3,(H,20,23)/p+1
InChIKeySZSFXYROOPYNAS-UHFFFAOYSA-O
MW378.84 g/mol
LogP2.22
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium

[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium (PubChem CID 8805390) has the molecular formula C18H21ClN3O4+ and a molecular weight of 378.84 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
PubChem CID8805390
Molecular FormulaC18H21ClN3O4+
Molecular Weight378.84 g/mol
Exact Mass378.12
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
SMILESCOc1ccc(C)cc1C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClN3O4/c1-12-4-7-17(26-3)13(8-12)10-21(2)11-18(23)20-16-6-5-14(22(24)25)9-15(16)19/h4-9H,10-11H2,1-3H3,(H,20,23)/p+1
InChIKeySZSFXYROOPYNAS-UHFFFAOYSA-O
XLogP2.22
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.22
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'}

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805430
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
(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-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium (CID 8805390) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium is COc1ccc(C)cc1C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
The InChIKey is SZSFXYROOPYNAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-4-7-17(26-3)13(8-12)10-21(2)11-18(23)20-16-6-5-14(22(24)25)9-15(16)19/h4-9H,10-11H2,1-3H3,(H,20,23)/p+1.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium has a molecular weight of 378.84 g/mol, XLogP of 2.22, 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]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8805390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).