4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide

C17H18N2O4 — CID 111612092

IUPAC4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(CCO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-13-5-6-14(11-16(13)19(22)23)17(21)18-15-7-3-12(4-8-15)9-10-20/h3-8,11,20H,2,9-10H2,1H3,(H,18,21)
InChIKeyURNKIGAHKSZMON-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.94
Rot. Bonds6

About 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide

4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide (PubChem CID 111612092) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
PubChem CID111612092
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(CCO)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-13-5-6-14(11-16(13)19(22)23)17(21)18-15-7-3-12(4-8-15)9-10-20/h3-8,11,20H,2,9-10H2,1H3,(H,18,21)
InChIKeyURNKIGAHKSZMON-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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

4-fluoro-3-nitro-N-(4-propylphenyl)benzamide
CID 8732756
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
3,4-dihydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 103956147
N-[4-(2-hydroxyethyl)phenyl]-2-methyl-6-nitrobenzamide
CID 150262373

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide (CID 111612092) is 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide is CCc1ccc(C(=O)Nc2ccc(CCO)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide?
The InChIKey is URNKIGAHKSZMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-13-5-6-14(11-16(13)19(22)23)17(21)18-15-7-3-12(4-8-15)9-10-20/h3-8,11,20H,2,9-10H2,1H3,(H,18,21).
What are the key properties of 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide?
4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 111612092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).