2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone

C17H18N2O4 — CID 110825909

IUPAC2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
SMILESCCOc1ccc(NCC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-3-23-14-8-9-15(16(10-14)19(21)22)18-11-17(20)13-6-4-12(2)5-7-13/h4-10,18H,3,11H2,1-2H3
InChIKeyYMDRVRIYGQTBBA-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.60
Rot. Bonds7

About 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone

2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone (PubChem CID 110825909) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
PubChem CID110825909
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
SMILESCCOc1ccc(NCC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-3-23-14-8-9-15(16(10-14)19(21)22)18-11-17(20)13-6-4-12(2)5-7-13/h4-10,18H,3,11H2,1-2H3
InChIKeyYMDRVRIYGQTBBA-UHFFFAOYSA-N
XLogP3.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-2-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110825779
2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828011
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885400
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
2-(4-ethoxy-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609319

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone (CID 110825909) is 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone is CCOc1ccc(NCC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone?
The InChIKey is YMDRVRIYGQTBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-14-8-9-15(16(10-14)19(21)22)18-11-17(20)13-6-4-12(2)5-7-13/h4-10,18H,3,11H2,1-2H3.
What are the key properties of 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone?
2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone has a molecular weight of 314.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 110825909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).