N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide

C17H18N2O4 — CID 53279519

IUPACN-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)11-18-17(20)13-9-8-12(2)15(10-13)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20)
InChIKeyZPEJBNKYRZDHRY-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.23
Rot. Bonds6

About N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide

N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide (PubChem CID 53279519) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
PubChem CID53279519
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)11-18-17(20)13-9-8-12(2)15(10-13)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20)
InChIKeyZPEJBNKYRZDHRY-UHFFFAOYSA-N
XLogP3.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.23
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-[(2-ethoxyphenyl)methyl]-3-methoxy-4-methylbenzamide
CID 60565957
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47367776
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
CID 90575574
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-methyl-3-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzamide
CID 90538457
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide (CID 53279519) is N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide is CCOc1ccccc1CNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is ZPEJBNKYRZDHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)11-18-17(20)13-9-8-12(2)15(10-13)19(21)22/h4-10H,3,11H2,1-2H3,(H,18,20).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide?
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 53279519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).