(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium

C19H24N3O6+ — CID 9196682

IUPAC(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1cccc(OC)c1OC
InChIInChI=1S/C19H23N3O6/c1-21(11-13-6-5-7-16(26-2)19(13)28-4)12-18(23)20-15-9-8-14(22(24)25)10-17(15)27-3/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeyOIORGTLWHNLPNQ-UHFFFAOYSA-O
MW390.42 g/mol
LogP1.27
Rot. Bonds9

About (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium

(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9196682) has the molecular formula C19H24N3O6+ and a molecular weight of 390.42 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID9196682
Molecular FormulaC19H24N3O6+
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1cccc(OC)c1OC
InChIInChI=1S/C19H23N3O6/c1-21(11-13-6-5-7-16(26-2)19(13)28-4)12-18(23)20-15-9-8-14(22(24)25)10-17(15)27-3/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeyOIORGTLWHNLPNQ-UHFFFAOYSA-O
XLogP1.27
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.27
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

2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9196683
[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
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196538
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
(2,3-dimethoxyphenyl)methyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2699286
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798670
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
CID 8964419
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 8709121

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 9196682) is (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1cccc(OC)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is OIORGTLWHNLPNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O6/c1-21(11-13-6-5-7-16(26-2)19(13)28-4)12-18(23)20-15-9-8-14(22(24)25)10-17(15)27-3/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1.
What are the key properties of (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 390.42 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9196682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).