N-[ethoxy-(4-nitrophenyl)methyl]benzamide

C16H16N2O4 — CID 102584694

IUPACN-[ethoxy-(4-nitrophenyl)methyl]benzamide
SMILESCCOC(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(13-8-10-14(11-9-13)18(20)21)17-15(19)12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,17,19)
InChIKeyBBCZEYDZWUIGGM-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.06
Rot. Bonds6

About N-[ethoxy-(4-nitrophenyl)methyl]benzamide

N-[ethoxy-(4-nitrophenyl)methyl]benzamide (PubChem CID 102584694) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[ethoxy-(4-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[ethoxy-(4-nitrophenyl)methyl]benzamide
PubChem CID102584694
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[ethoxy-(4-nitrophenyl)methyl]benzamide
SMILESCCOC(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(13-8-10-14(11-9-13)18(20)21)17-15(19)12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,17,19)
InChIKeyBBCZEYDZWUIGGM-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
N-benzhydryl-4-nitrobenzamide
CID 676068
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182

Frequently Asked Questions

What is the IUPAC name of N-[ethoxy-(4-nitrophenyl)methyl]benzamide?
The IUPAC name of N-[ethoxy-(4-nitrophenyl)methyl]benzamide (CID 102584694) is N-[ethoxy-(4-nitrophenyl)methyl]benzamide.
What is the SMILES notation for N-[ethoxy-(4-nitrophenyl)methyl]benzamide?
The canonical SMILES for N-[ethoxy-(4-nitrophenyl)methyl]benzamide is CCOC(NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[ethoxy-(4-nitrophenyl)methyl]benzamide?
The InChIKey is BBCZEYDZWUIGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-16(13-8-10-14(11-9-13)18(20)21)17-15(19)12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,17,19).
What are the key properties of N-[ethoxy-(4-nitrophenyl)methyl]benzamide?
N-[ethoxy-(4-nitrophenyl)methyl]benzamide has a molecular weight of 300.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy-(4-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 102584694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).