N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide

C18H20N2O3 — CID 1083362

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
SMILESCC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H20N2O3/c1-4-12(2)14-8-10-15(11-9-14)19-18(21)16-6-5-7-17(13(16)3)20(22)23/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyILGORLQHTRVECO-GFCCVEGCSA-N
MW312.37 g/mol
LogP4.67
Rot. Bonds5

About N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide

N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 1083362) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
PubChem CID1083362
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
SMILESCC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H20N2O3/c1-4-12(2)14-8-10-15(11-9-14)19-18(21)16-6-5-7-17(13(16)3)20(22)23/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyILGORLQHTRVECO-GFCCVEGCSA-N
XLogP4.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-(4-butan-2-ylphenyl)-2-fluoro-3-methylbenzamide
CID 81481600
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423
N-(4-butan-2-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 23880882
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
2-bromo-N-(4-butan-2-ylphenyl)-3-methylbenzamide
CID 107982420
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide (CID 1083362) is N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide is CC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is ILGORLQHTRVECO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-12(2)14-8-10-15(11-9-14)19-18(21)16-6-5-7-17(13(16)3)20(22)23/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 312.37 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1083362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).