4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide

C16H16N2O5 — CID 102561312

IUPAC4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
SMILESCOCC(NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H16N2O5/c1-23-10-13(11-5-3-2-4-6-11)17-16(20)12-7-8-15(19)14(9-12)18(21)22/h2-9,13,19H,10H2,1H3,(H,17,20)
InChIKeyKHBHTAIWWPEHID-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.42
Rot. Bonds6

About 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide

4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide (PubChem CID 102561312) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
PubChem CID102561312
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
SMILESCOCC(NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H16N2O5/c1-23-10-13(11-5-3-2-4-6-11)17-16(20)12-7-8-15(19)14(9-12)18(21)22/h2-9,13,19H,10H2,1H3,(H,17,20)
InChIKeyKHBHTAIWWPEHID-UHFFFAOYSA-N
XLogP2.42
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-hydroxy-N-[(1R)-2-methoxy-1-phenylethyl]-3-methylbenzamide
CID 143001995
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808
4-hydroxy-N-(4-methoxy-4-methylpentan-2-yl)-3-nitrobenzamide
CID 102561314
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
4-hydroxy-N-[[2-(methoxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 99717489
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
N-[benzamido-(4-hydroxy-3-nitrophenyl)methyl]benzamide
CID 1041284
3-ethyl-N-(2-methoxy-1-phenylethyl)-2H-indazole-5-carboxamide
CID 123173183
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
4-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102553914

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide (CID 102561312) is 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide is COCC(NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide?
The InChIKey is KHBHTAIWWPEHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-23-10-13(11-5-3-2-4-6-11)17-16(20)12-7-8-15(19)14(9-12)18(21)22/h2-9,13,19H,10H2,1H3,(H,17,20).
What are the key properties of 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide?
4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide has a molecular weight of 316.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide is sourced from PubChem (CID 102561312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).