2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide

C18H20N2O6 — CID 47005175

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O6/c1-25-16-8-3-12(9-17(16)26-2)10-18(22)19-11-15(21)13-4-6-14(7-5-13)20(23)24/h3-9,15,21H,10-11H2,1-2H3,(H,19,22)
InChIKeyPXSYUQDQXOBUEF-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.00
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 47005175) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
PubChem CID47005175
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O6/c1-25-16-8-3-12(9-17(16)26-2)10-18(22)19-11-15(21)13-4-6-14(7-5-13)20(23)24/h3-9,15,21H,10-11H2,1-2H3,(H,19,22)
InChIKeyPXSYUQDQXOBUEF-UHFFFAOYSA-N
XLogP2.00
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.00
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

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 43004372
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
CID 90613302
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methoxyethyl]acetamide
CID 70589342
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)acetamide
CID 72717724
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 42883568
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide (CID 47005175) is 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide is COc1ccc(CC(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is PXSYUQDQXOBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-25-16-8-3-12(9-17(16)26-2)10-18(22)19-11-15(21)13-4-6-14(7-5-13)20(23)24/h3-9,15,21H,10-11H2,1-2H3,(H,19,22).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 360.37 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 47005175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).