N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide

C17H18N2O4 — CID 40952776

IUPACN-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C17H18N2O4/c1-11-3-4-14(9-12(11)2)17(21)18-10-16(20)13-5-7-15(8-6-13)19(22)23/h3-9,16,20H,10H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyJFZHOGSYQPMWDQ-INIZCTEOSA-N
MW314.34 g/mol
LogP2.68
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide

N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide (PubChem CID 40952776) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
PubChem CID40952776
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C17H18N2O4/c1-11-3-4-14(9-12(11)2)17(21)18-10-16(20)13-5-7-15(8-6-13)19(22)23/h3-9,16,20H,10H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyJFZHOGSYQPMWDQ-INIZCTEOSA-N
XLogP2.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.68
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-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 43004372
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dimethylbenzamide
CID 90496462
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 31617365
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide (CID 40952776) is N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide?
The InChIKey is JFZHOGSYQPMWDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-3-4-14(9-12(11)2)17(21)18-10-16(20)13-5-7-15(8-6-13)19(22)23/h3-9,16,20H,10H2,1-2H3,(H,18,21)/t16-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide?
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide has a molecular weight of 314.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 40952776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).