2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide

C18H20N2O6 — CID 55878127

IUPAC2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C18H20N2O6/c1-11(12-6-5-7-13(10-12)20(22)23)19-18(21)14-8-9-15(24-2)17(26-4)16(14)25-3/h5-11H,1-4H3,(H,19,21)
InChIKeyASAQCGPABXFWGU-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.11
Rot. Bonds7

About 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide

2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 55878127) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID55878127
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C18H20N2O6/c1-11(12-6-5-7-13(10-12)20(22)23)19-18(21)14-8-9-15(24-2)17(26-4)16(14)25-3/h5-11H,1-4H3,(H,19,21)
InChIKeyASAQCGPABXFWGU-UHFFFAOYSA-N
XLogP3.11
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-2,3,4-trimethoxybenzamide
CID 46598814
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
2,3-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 842039
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55821144
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55876850
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807
3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide
CID 4306975
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethoxybenzamide
CID 95601254

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 55878127) is 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide is COc1ccc(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)c(OC)c1OC.
What is the InChIKey of 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is ASAQCGPABXFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11(12-6-5-7-13(10-12)20(22)23)19-18(21)14-8-9-15(24-2)17(26-4)16(14)25-3/h5-11H,1-4H3,(H,19,21).
What are the key properties of 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 360.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 55878127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).