N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide

C18H18N2O7 — CID 18089461

IUPACN-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H18N2O7/c1-10(21)11-6-5-7-12(8-11)19-18(22)13-9-14(25-2)16(26-3)17(27-4)15(13)20(23)24/h5-9H,1-4H3,(H,19,22)
InChIKeyDXKBWVWIRWLIKP-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.08
Rot. Bonds7

About N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide

N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 18089461) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID18089461
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC NameN-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H18N2O7/c1-10(21)11-6-5-7-12(8-11)19-18(22)13-9-14(25-2)16(26-3)17(27-4)15(13)20(23)24/h5-9H,1-4H3,(H,19,22)
InChIKeyDXKBWVWIRWLIKP-UHFFFAOYSA-N
XLogP3.08
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-acetylphenyl)-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-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55878329
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55901767
N-(2-anilino-2-oxo-1-phenylethyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55779332
N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089488
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55892651
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55893914
N-(3-acetylphenyl)-3-methoxypyridine-4-carboxamide
CID 105063564

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide (CID 18089461) is N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is DXKBWVWIRWLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-10(21)11-6-5-7-12(8-11)19-18(22)13-9-14(25-2)16(26-3)17(27-4)15(13)20(23)24/h5-9H,1-4H3,(H,19,22).
What are the key properties of N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 374.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 18089461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).