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

C18H22N3O3+ — CID 7830803

IUPAC(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc(C[NH+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O3/c1-3-14-8-10-15(11-9-14)12-20(2)13-18(22)19-16-6-4-5-7-17(16)21(23)24/h4-11H,3,12-13H2,1-2H3,(H,19,22)/p+1
InChIKeyINOZAVGVRJZAJQ-UHFFFAOYSA-O
MW328.39 g/mol
LogP1.81
Rot. Bonds7

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

(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium (PubChem CID 7830803) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
PubChem CID7830803
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc(C[NH+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O3/c1-3-14-8-10-15(11-9-14)12-20(2)13-18(22)19-16-6-4-5-7-17(16)21(23)24/h4-11H,3,12-13H2,1-2H3,(H,19,22)/p+1
InChIKeyINOZAVGVRJZAJQ-UHFFFAOYSA-O
XLogP1.81
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.81
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

1,3-benzodioxol-5-ylmethyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8746243
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
(2,3-dichlorophenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9039683
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907858
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(2-nitrophenyl)acetamide
CID 8860902
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794472
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium (CID 7830803) is (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium is CCc1ccc(C[NH+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is INOZAVGVRJZAJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-3-14-8-10-15(11-9-14)12-20(2)13-18(22)19-16-6-4-5-7-17(16)21(23)24/h4-11H,3,12-13H2,1-2H3,(H,19,22)/p+1.
What are the key properties of (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 328.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 7830803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).