N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide

C17H17ClN2O4 — CID 90623742

IUPACN-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide
SMILESCOC(CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-11-9-12(7-8-15(11)20(22)23)17(21)19-10-16(24-2)13-5-3-4-6-14(13)18/h3-9,16H,10H2,1-2H3,(H,19,21)
InChIKeyLFLGXESGDUBLSX-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.67
Rot. Bonds6

About N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide

N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide (PubChem CID 90623742) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide
PubChem CID90623742
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC NameN-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide
SMILESCOC(CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-11-9-12(7-8-15(11)20(22)23)17(21)19-10-16(24-2)13-5-3-4-6-14(13)18/h3-9,16H,10H2,1-2H3,(H,19,21)
InChIKeyLFLGXESGDUBLSX-UHFFFAOYSA-N
XLogP3.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90623723
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90623793
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4-methylthiophene-2-carboxamide
CID 90623686
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-[2-methoxy-2-(2-methylphenyl)ethyl]-3,5-dimethylbenzamide
CID 90598696
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-4-(trifluoromethoxy)benzamide
CID 99876145
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-[2-(2-chlorophenyl)-2-methoxyethyl]propanamide
CID 90623661

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide (CID 90623742) is N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide is COC(CNC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is LFLGXESGDUBLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-11-9-12(7-8-15(11)20(22)23)17(21)19-10-16(24-2)13-5-3-4-6-14(13)18/h3-9,16H,10H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide?
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 348.79 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90623742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).