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

C18H22N3O3+ — CID 8964419

IUPACmethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
SMILESCc1ccccc1C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C18H21N3O3/c1-13-6-4-5-7-15(13)11-20(3)12-18(22)19-17-9-8-16(21(23)24)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,19,22)/p+1
InChIKeyVZLKQOOXYSDIKE-UHFFFAOYSA-O
MW328.39 g/mol
LogP1.87
Rot. Bonds6

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

methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium (PubChem CID 8964419) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
PubChem CID8964419
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Namemethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
SMILESCc1ccccc1C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C18H21N3O3/c1-13-6-4-5-7-15(13)11-20(3)12-18(22)19-17-9-8-16(21(23)24)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,19,22)/p+1
InChIKeyVZLKQOOXYSDIKE-UHFFFAOYSA-O
XLogP1.87
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8961869
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711560
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-acetylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 9465682
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035345
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
N-(2-bromo-4-nitrophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 27215844

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium?
The IUPAC name of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium (CID 8964419) is methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium.
What is the SMILES notation for methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium?
The canonical SMILES for methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium is Cc1ccccc1C[NH+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium?
The InChIKey is VZLKQOOXYSDIKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-13-6-4-5-7-15(13)11-20(3)12-18(22)19-17-9-8-16(21(23)24)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,19,22)/p+1.
What are the key properties of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium?
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium has a molecular weight of 328.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium is sourced from PubChem (CID 8964419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).