N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide

C20H24N2O6 — CID 43004372

IUPACN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
SMILESCOc1cc(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C
InChIInChI=1S/C20H24N2O6/c1-13(2)12-28-18-9-6-15(10-19(18)27-3)20(24)21-11-17(23)14-4-7-16(8-5-14)22(25)26/h4-10,13,17,23H,11-12H2,1-3H3,(H,21,24)
InChIKeyZHLVXGPXPPTOQJ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.10
Rot. Bonds9

About N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide (PubChem CID 43004372) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
PubChem CID43004372
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
SMILESCOc1cc(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C
InChIInChI=1S/C20H24N2O6/c1-13(2)12-28-18-9-6-15(10-19(18)27-3)20(24)21-11-17(23)14-4-7-16(8-5-14)22(25)26/h4-10,13,17,23H,11-12H2,1-3H3,(H,21,24)
InChIKeyZHLVXGPXPPTOQJ-UHFFFAOYSA-N
XLogP3.10
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308635
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
3-methoxy-N-[2-(methylamino)propyl]-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120829798
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
CID 90613391
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide (CID 43004372) is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide is COc1cc(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C.
What is the InChIKey of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
The InChIKey is ZHLVXGPXPPTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-13(2)12-28-18-9-6-15(10-19(18)27-3)20(24)21-11-17(23)14-4-7-16(8-5-14)22(25)26/h4-10,13,17,23H,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide has a molecular weight of 388.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 43004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).