5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide

C22H28N2O6 — CID 46585062

IUPAC5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NC(C)c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H28N2O6/c1-14(2)16-6-8-17(9-7-16)15(3)23-22(25)18-12-20(29-5)21(30-11-10-28-4)13-19(18)24(26)27/h6-9,12-15H,10-11H2,1-5H3,(H,23,25)
InChIKeyKDQWFCJIUPAEOD-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.24
Rot. Bonds10

About 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 46585062) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
PubChem CID46585062
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)NC(C)c2ccc(C(C)C)cc2)cc1OC
InChIInChI=1S/C22H28N2O6/c1-14(2)16-6-8-17(9-7-16)15(3)23-22(25)18-12-20(29-5)21(30-11-10-28-4)13-19(18)24(26)27/h6-9,12-15H,10-11H2,1-5H3,(H,23,25)
InChIKeyKDQWFCJIUPAEOD-UHFFFAOYSA-N
XLogP4.24
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-[1-(4-ethylphenyl)-2-methylpropyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466175
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-[1-(3,4-difluorophenyl)ethyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 55509928
N-[1-(2,4-dichlorophenyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46654233
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46401604
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55592791
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 55466784
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
The IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide (CID 46585062) is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
The canonical SMILES for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)NC(C)c2ccc(C(C)C)cc2)cc1OC.
What is the InChIKey of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
The InChIKey is KDQWFCJIUPAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-14(2)16-6-8-17(9-7-16)15(3)23-22(25)18-12-20(29-5)21(30-11-10-28-4)13-19(18)24(26)27/h6-9,12-15H,10-11H2,1-5H3,(H,23,25).
What are the key properties of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide?
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 416.47 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 46585062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).