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

C16H16N2O4 — CID 71820489

IUPACN-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
SMILESCCOc1cccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O4/c1-2-22-15-5-3-4-12(10-15)11-17-16(19)13-6-8-14(9-7-13)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyVXJKIXXOAZMBHE-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.92
Rot. Bonds6

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

N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide (PubChem CID 71820489) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
PubChem CID71820489
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
SMILESCCOc1cccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O4/c1-2-22-15-5-3-4-12(10-15)11-17-16(19)13-6-8-14(9-7-13)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)
InChIKeyVXJKIXXOAZMBHE-UHFFFAOYSA-N
XLogP2.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.92
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

3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(4-nitrophenyl)acetamide
CID 87005469
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
N-[(3-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 92683249
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206
2-benzoyl-N-[(3-ethoxyphenyl)methyl]benzamide
CID 55843893
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
3-ethoxy-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 38652199
4-ethoxy-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 46575952

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide (CID 71820489) is N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide is CCOc1cccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide?
The InChIKey is VXJKIXXOAZMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-15-5-3-4-12(10-15)11-17-16(19)13-6-8-14(9-7-13)18(20)21/h3-10H,2,11H2,1H3,(H,17,19).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide?
N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 71820489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).