N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide

C17H18N2O4 — CID 166495094

IUPACN-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)C)ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-10(2)12-6-7-16(20)14(8-12)18-17(21)13-5-4-11(3)15(9-13)19(22)23/h4-10,20H,1-3H3,(H,18,21)
InChIKeyGFNTZIWLZBLZPB-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.98
Rot. Bonds4

About N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide

N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide (PubChem CID 166495094) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
PubChem CID166495094
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)C)ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-10(2)12-6-7-16(20)14(8-12)18-17(21)13-5-4-11(3)15(9-13)19(22)23/h4-10,20H,1-3H3,(H,18,21)
InChIKeyGFNTZIWLZBLZPB-UHFFFAOYSA-N
XLogP3.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558
CID 158735382
CID 158735382
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 40820702
N-(2,5-dimethylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103606052

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide (CID 166495094) is N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cc(C(C)C)ccc2O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide?
The InChIKey is GFNTZIWLZBLZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10(2)12-6-7-16(20)14(8-12)18-17(21)13-5-4-11(3)15(9-13)19(22)23/h4-10,20H,1-3H3,(H,18,21).
What are the key properties of N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide?
N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 166495094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).