[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium

C21H27N4O5+ — CID 8709472

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccccc1OC)CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C21H26N4O5/c1-5-24(12-19(26)22-16-8-6-7-9-18(16)30-4)13-20(27)23-21-15(3)14(2)10-11-17(21)25(28)29/h6-11H,5,12-13H2,1-4H3,(H,22,26)(H,23,27)/p+1
InChIKeyBXWQKAGVCWTOFL-UHFFFAOYSA-O
MW415.47 g/mol
LogP1.70
Rot. Bonds9

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium (PubChem CID 8709472) has the molecular formula C21H27N4O5+ and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
PubChem CID8709472
Molecular FormulaC21H27N4O5+
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccccc1OC)CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C21H26N4O5/c1-5-24(12-19(26)22-16-8-6-7-9-18(16)30-4)13-20(27)23-21-15(3)14(2)10-11-17(21)25(28)29/h6-11H,5,12-13H2,1-4H3,(H,22,26)(H,23,27)/p+1
InChIKeyBXWQKAGVCWTOFL-UHFFFAOYSA-O
XLogP1.70
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.70
H-Bond Donors ≤ 53
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-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 2535338
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8710865
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894
[2-(3,5-dimethylanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029684
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
ethyl-[2-(2-methoxyanilino)-2-oxoethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 7594329
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029857
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2,5-dichloroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029618

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium (CID 8709472) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium is CC[NH+](CC(=O)Nc1ccccc1OC)CC(=O)Nc1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium?
The InChIKey is BXWQKAGVCWTOFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O5/c1-5-24(12-19(26)22-16-8-6-7-9-18(16)30-4)13-20(27)23-21-15(3)14(2)10-11-17(21)25(28)29/h6-11H,5,12-13H2,1-4H3,(H,22,26)(H,23,27)/p+1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium has a molecular weight of 415.47 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8709472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).