N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide

C22H20N2O4 — CID 42371636

IUPACN-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1Cc1ccccc1
InChIInChI=1S/C22H20N2O4/c1-15-7-6-10-19(21(15)24(26)27)22(25)23-18-11-12-20(28-2)17(14-18)13-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H,23,25)
InChIKeyLSPMAJXDOCADRN-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.75
Rot. Bonds6

About N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide

N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide (PubChem CID 42371636) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
PubChem CID42371636
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1Cc1ccccc1
InChIInChI=1S/C22H20N2O4/c1-15-7-6-10-19(21(15)24(26)27)22(25)23-18-11-12-20(28-2)17(14-18)13-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H,23,25)
InChIKeyLSPMAJXDOCADRN-UHFFFAOYSA-N
XLogP4.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759
4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
CID 42372191
N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18206628
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
CID 46428530
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methyl-2-nitrobenzamide
CID 27865742
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
N-(3-benzyl-4-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 24571213
N-(3-benzyl-4-methoxyphenyl)-5-bromofuran-2-carboxamide
CID 42372295
N-(3-benzyl-4-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 24571190
N-(4-bromo-3-fluorophenyl)-3-methyl-2-nitrobenzamide
CID 65430673

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide (CID 42371636) is N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide is COc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1Cc1ccccc1.
What is the InChIKey of N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide?
The InChIKey is LSPMAJXDOCADRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-7-6-10-19(21(15)24(26)27)22(25)23-18-11-12-20(28-2)17(14-18)13-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H,23,25).
What are the key properties of N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide?
N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide has a molecular weight of 376.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 42371636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).