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

C21H28N3O5+ — CID 8798663

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-6-29-19-8-7-16(11-20(19)28-5)12-23(4)13-21(25)22-17-9-14(2)15(3)10-18(17)24(26)27/h7-11H,6,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyXPOKBNAPAADLHV-UHFFFAOYSA-O
MW402.47 g/mol
LogP2.27
Rot. Bonds9

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

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8798663) has the molecular formula C21H28N3O5+ and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
PubChem CID8798663
Molecular FormulaC21H28N3O5+
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-6-29-19-8-7-16(11-20(19)28-5)12-23(4)13-21(25)22-17-9-14(2)15(3)10-18(17)24(26)27/h7-11H,6,12-13H2,1-5H3,(H,22,25)/p+1
InChIKeyXPOKBNAPAADLHV-UHFFFAOYSA-O
XLogP2.27
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.27
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

(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
(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-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8798742
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
[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
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494492
[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
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (CID 8798663) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is XPOKBNAPAADLHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O5/c1-6-29-19-8-7-16(11-20(19)28-5)12-23(4)13-21(25)22-17-9-14(2)15(3)10-18(17)24(26)27/h7-11H,6,12-13H2,1-5H3,(H,22,25)/p+1.
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 402.47 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8798663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).