N-[(4-ethylphenyl)methyl]-4-nitrobenzamide

C16H16N2O3 — CID 71822483

IUPACN-[(4-ethylphenyl)methyl]-4-nitrobenzamide
SMILESCCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O3/c1-2-12-3-5-13(6-4-12)11-17-16(19)14-7-9-15(10-8-14)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyOMFHVJCXYBLBBE-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.09
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-4-nitrobenzamide

N-[(4-ethylphenyl)methyl]-4-nitrobenzamide (PubChem CID 71822483) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4-nitrobenzamide
PubChem CID71822483
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-[(4-ethylphenyl)methyl]-4-nitrobenzamide
SMILESCCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O3/c1-2-12-3-5-13(6-4-12)11-17-16(19)14-7-9-15(10-8-14)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyOMFHVJCXYBLBBE-UHFFFAOYSA-N
XLogP3.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577
azane;1-ethyl-4-nitrobenzene
CID 19043225
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
CID 71820489

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4-nitrobenzamide (CID 71822483) is N-[(4-ethylphenyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4-nitrobenzamide is CCc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4-nitrobenzamide?
The InChIKey is OMFHVJCXYBLBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-12-3-5-13(6-4-12)11-17-16(19)14-7-9-15(10-8-14)18(20)21/h3-10H,2,11H2,1H3,(H,17,19).
What are the key properties of N-[(4-ethylphenyl)methyl]-4-nitrobenzamide?
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide has a molecular weight of 284.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 71822483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).