N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide

C18H20N2O5 — CID 90623331

IUPACN-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2C)OC)c1
InChIInChI=1S/C18H20N2O5/c1-12-15(8-5-9-16(12)20(22)23)18(21)19-11-17(25-3)13-6-4-7-14(10-13)24-2/h4-10,17H,11H2,1-3H3,(H,19,21)
InChIKeyCHQMFVAQVUQAOB-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.03
Rot. Bonds7

About N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide

N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 90623331) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID90623331
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2C)OC)c1
InChIInChI=1S/C18H20N2O5/c1-12-15(8-5-9-16(12)20(22)23)18(21)19-11-17(25-3)13-6-4-7-14(10-13)24-2/h4-10,17H,11H2,1-3H3,(H,19,21)
InChIKeyCHQMFVAQVUQAOB-UHFFFAOYSA-N
XLogP3.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 45001824
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide
CID 121180131
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 73168524
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-3-methylbenzamide
CID 90623269
2,4-dichloro-N-[2-methoxy-2-(3-methoxyphenyl)ethyl]benzamide
CID 90623355
5-bromo-2-chloro-N-[2-methoxy-2-(3-methoxyphenyl)ethyl]benzamide
CID 90623399
N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-hydroxy-3-nitrobenzamide
CID 102560043
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
CID 94677634
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
5-chloro-N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90622984

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide (CID 90623331) is N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide is COc1cccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2C)OC)c1.
What is the InChIKey of N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is CHQMFVAQVUQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-15(8-5-9-16(12)20(22)23)18(21)19-11-17(25-3)13-6-4-7-14(10-13)24-2/h4-10,17H,11H2,1-3H3,(H,19,21).
What are the key properties of N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide?
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 90623331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).