N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide

C18H16N2O4 — CID 42946017

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-12(17-11-13-7-3-6-10-16(13)24-17)19(2)18(21)14-8-4-5-9-15(14)20(22)23/h3-12H,1-2H3
InChIKeyRAEXYHFASRKOKP-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.17
Rot. Bonds4

About N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide

N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide (PubChem CID 42946017) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide
PubChem CID42946017
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-12(17-11-13-7-3-6-10-16(13)24-17)19(2)18(21)14-8-4-5-9-15(14)20(22)23/h3-12H,1-2H3
InChIKeyRAEXYHFASRKOKP-UHFFFAOYSA-N
XLogP4.17
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
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'}

Analyze N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide 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-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
CID 46550836
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 25488118
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
CID 134040562
N-[1-(1-benzofuran-2-yl)ethyl]-N-methylpyridine-4-carboxamide
CID 46551068
N-[1-(1-benzofuran-2-yl)ethyl]-N,5-dimethylfuran-2-carboxamide
CID 46551065
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 51938630
N-[1-(1-benzofuran-2-yl)ethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 46551193
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-1H-indole-2-carboxamide
CID 39976177
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 39976580
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 39976179
N-[1-(1-benzofuran-2-yl)ethyl]-2-methoxy-N-methylpropanamide
CID 115588204
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]-N,3-dimethylbutanamide
CID 61164290

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide (CID 42946017) is N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide is CC(c1cc2ccccc2o1)N(C)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide?
The InChIKey is RAEXYHFASRKOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(17-11-13-7-3-6-10-16(13)24-17)19(2)18(21)14-8-4-5-9-15(14)20(22)23/h3-12H,1-2H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide?
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide has a molecular weight of 324.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 42946017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).