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

C19H24N3O4+ — CID 9024965

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCOc1cc(NC(=O)C[NH+](C)Cc2ccc(C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-13-5-7-15(8-6-13)11-21(3)12-19(23)20-16-10-18(26-4)17(22(24)25)9-14(16)2/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeyXFOJYORICQDIGD-UHFFFAOYSA-O
MW358.42 g/mol
LogP1.87
Rot. Bonds7

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

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 9024965) has the molecular formula C19H24N3O4+ and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
PubChem CID9024965
Molecular FormulaC19H24N3O4+
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCOc1cc(NC(=O)C[NH+](C)Cc2ccc(C)cc2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-13-5-7-15(8-6-13)11-21(3)12-19(23)20-16-10-18(26-4)17(22(24)25)9-14(16)2/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeyXFOJYORICQDIGD-UHFFFAOYSA-O
XLogP1.87
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.87
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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
(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
[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-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711426
[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
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
2-(2-fluoro-4-methylanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9100984
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8865828

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (CID 9024965) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is COc1cc(NC(=O)C[NH+](C)Cc2ccc(C)cc2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is XFOJYORICQDIGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O4/c1-13-5-7-15(8-6-13)11-21(3)12-19(23)20-16-10-18(26-4)17(22(24)25)9-14(16)2/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1.
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 358.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 9024965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).