(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

C21H28N3O6+ — CID 8798541

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC
InChIInChI=1S/C21H27N3O6/c1-6-30-18-8-7-15(10-20(18)29-5)12-23(3)13-21(25)22-16-11-19(28-4)17(24(26)27)9-14(16)2/h7-11H,6,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyWQXPCZKDQRTTFY-UHFFFAOYSA-O
MW418.47 g/mol
LogP1.97
Rot. Bonds10

About (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8798541) has the molecular formula C21H28N3O6+ and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8798541
Molecular FormulaC21H28N3O6+
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC
InChIInChI=1S/C21H27N3O6/c1-6-30-18-8-7-15(10-20(18)29-5)12-23(3)13-21(25)22-16-11-19(28-4)17(24(26)27)9-14(16)2/h7-11H,6,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyWQXPCZKDQRTTFY-UHFFFAOYSA-O
XLogP1.97
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.97
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798663
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798670
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656813
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8798742
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2495726
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 2656821

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 8798541) is (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is WQXPCZKDQRTTFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O6/c1-6-30-18-8-7-15(10-20(18)29-5)12-23(3)13-21(25)22-16-11-19(28-4)17(24(26)27)9-14(16)2/h7-11H,6,12-13H2,1-5H3,(H,22,25)/p+1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 418.47 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8798541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).