4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide

C17H18N2O4 — CID 110001808

IUPAC4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-12-8-9-14(10-16(12)19(22)23)17(21)18-15(11-20)13-6-4-3-5-7-13/h3-10,15,20H,2,11H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyDNOJGTKXKFVKMC-OAHLLOKOSA-N
MW314.34 g/mol
LogP2.62
Rot. Bonds6

About 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide

4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide (PubChem CID 110001808) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
PubChem CID110001808
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-12-8-9-14(10-16(12)19(22)23)17(21)18-15(11-20)13-6-4-3-5-7-13/h3-10,15,20H,2,11H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyDNOJGTKXKFVKMC-OAHLLOKOSA-N
XLogP2.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945042
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide?
The IUPAC name of 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide (CID 110001808) is 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide is CCc1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide?
The InChIKey is DNOJGTKXKFVKMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-12-8-9-14(10-16(12)19(22)23)17(21)18-15(11-20)13-6-4-3-5-7-13/h3-10,15,20H,2,11H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide?
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 110001808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).