N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

C18H19FN2O6 — CID 46654013

IUPACN-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)c2ccccc2F)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H19FN2O6/c1-10(11-7-5-6-8-13(11)19)20-18(22)12-9-14(25-2)16(26-3)17(27-4)15(12)21(23)24/h5-10H,1-4H3,(H,20,22)
InChIKeyCUGVGEJVUPGEST-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.25
Rot. Bonds7

About N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 46654013) has the molecular formula C18H19FN2O6 and a molecular weight of 378.36 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID46654013
Molecular FormulaC18H19FN2O6
Molecular Weight378.36 g/mol
Exact Mass378.12
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)c2ccccc2F)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H19FN2O6/c1-10(11-7-5-6-8-13(11)19)20-18(22)12-9-14(25-2)16(26-3)17(27-4)15(12)21(23)24/h5-10H,1-4H3,(H,20,22)
InChIKeyCUGVGEJVUPGEST-UHFFFAOYSA-N
XLogP3.25
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.25
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 N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-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-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
CID 55588364
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 18143591
N-(2-anilino-2-oxo-1-phenylethyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55779332
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476
4-amino-N-[1-(2-fluorophenyl)ethyl]-3-methoxybenzamide
CID 104782521
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
2-fluoro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 60794579

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 46654013) is N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC(C)c2ccccc2F)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is CUGVGEJVUPGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6/c1-10(11-7-5-6-8-13(11)19)20-18(22)12-9-14(25-2)16(26-3)17(27-4)15(12)21(23)24/h5-10H,1-4H3,(H,20,22).
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 378.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 46654013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).