N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide

C17H19N3O4 — CID 75403133

IUPACN-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCC(O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O4/c1-11-3-5-12(6-4-11)16(21)10-19-17(22)14-9-13(20(23)24)7-8-15(14)18-2/h3-9,16,18,21H,10H2,1-2H3,(H,19,22)
InChIKeyZHOYJJLYSHHXLS-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.41
Rot. Bonds6

About N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide

N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide (PubChem CID 75403133) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
PubChem CID75403133
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCC(O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O4/c1-11-3-5-12(6-4-11)16(21)10-19-17(22)14-9-13(20(23)24)7-8-15(14)18-2/h3-9,16,18,21H,10H2,1-2H3,(H,19,22)
InChIKeyZHOYJJLYSHHXLS-UHFFFAOYSA-N
XLogP2.41
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
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

2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 133375805
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-(3,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 24531986
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
N-(2-chloro-4-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963066
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide (CID 75403133) is N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCC(O)c1ccc(C)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
The InChIKey is ZHOYJJLYSHHXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-3-5-12(6-4-11)16(21)10-19-17(22)14-9-13(20(23)24)7-8-15(14)18-2/h3-9,16,18,21H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide?
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 75403133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).