2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide

C18H20N2O4 — CID 152597108

IUPAC2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide
SMILESCOCC(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(C)cc1
InChIInChI=1S/C18H20N2O4/c1-11-4-6-13(7-5-11)15-8-14(20(22)23)9-16(18(19)21)17(15)12(2)10-24-3/h4-9,12H,10H2,1-3H3,(H2,19,21)
InChIKeyYWSLLFXMFJWEAU-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.42
Rot. Bonds6

About 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide

2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide (PubChem CID 152597108) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide
PubChem CID152597108
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide
SMILESCOCC(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(C)cc1
InChIInChI=1S/C18H20N2O4/c1-11-4-6-13(7-5-11)15-8-14(20(22)23)9-16(18(19)21)17(15)12(2)10-24-3/h4-9,12H,10H2,1-3H3,(H2,19,21)
InChIKeyYWSLLFXMFJWEAU-UHFFFAOYSA-N
XLogP3.42
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.42
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-[(4-methylbenzyl)oxy]-3-nitrobenzamide
CID 4867929
2-Butyl-3-(3,4-difluorophenyl)-5-nitrobenzamide
CID 174894984
2-Tert-butyl-3-(4-fluorophenyl)-5-nitrobenzamide
CID 174932657
Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate
CID 135023690
N-methoxy-5-nitro-2-phenylbenzamide
CID 177855715
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide
CID 153927505
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylphenyl]-5-nitrobenzamide
CID 153927508
[2-Acetyloxy-3-(2,6-dicarbamoyl-4-nitrophenyl)propyl] acetate
CID 21758717
Methyl 4'-amino-2-methyl-5-nitro-1,1'-biphenyl-3-carboxylate
CID 21907544
Methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
2-(2-Hydroxy-2-phenylethyl)-5-nitrobenzamide
CID 67128348
Ethyl 3-(4-carbamoylphenyl)-5-nitrobenzoate
CID 69615764

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide (CID 152597108) is 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide is COCC(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1-c1ccc(C)cc1.
What is the InChIKey of 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide?
The InChIKey is YWSLLFXMFJWEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-4-6-13(7-5-11)15-8-14(20(22)23)9-16(18(19)21)17(15)12(2)10-24-3/h4-9,12H,10H2,1-3H3,(H2,19,21).
What are the key properties of 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide?
2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 152597108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).