N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide

C18H20N2O6 — CID 47845610

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H20N2O6/c1-24-13-5-6-15(20(22)23)14(11-13)18(21)19-9-8-12-4-7-16(25-2)17(10-12)26-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyNESMBYXTKBRWKG-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.59
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide (PubChem CID 47845610) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
PubChem CID47845610
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H20N2O6/c1-24-13-5-6-15(20(22)23)14(11-13)18(21)19-9-8-12-4-7-16(25-2)17(10-12)26-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyNESMBYXTKBRWKG-UHFFFAOYSA-N
XLogP2.59
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
CID 8528872
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 164627851
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406843
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-1H-indole-3-carboxamide
CID 113206560
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262996

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide (CID 47845610) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide is COc1ccc([N+](=O)[O-])c(C(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is NESMBYXTKBRWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-24-13-5-6-15(20(22)23)14(11-13)18(21)19-9-8-12-4-7-16(25-2)17(10-12)26-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 360.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 47845610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).