N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide

C20H22N2O3 — CID 155697179

IUPACN-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(C3CCCCC3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O3/c1-14-13-17(9-12-19(14)22(24)25)20(23)21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,21,23)
InChIKeyNUGLSYPYBOKNAO-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.20
Rot. Bonds4

About N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide

N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide (PubChem CID 155697179) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
PubChem CID155697179
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(C3CCCCC3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O3/c1-14-13-17(9-12-19(14)22(24)25)20(23)21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,21,23)
InChIKeyNUGLSYPYBOKNAO-UHFFFAOYSA-N
XLogP5.20
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.20
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

3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
CID 40922070
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
4-cyclohexyl-N-(2,4-dinitrophenyl)benzamide
CID 44665405
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide (CID 155697179) is N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(C3CCCCC3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide?
The InChIKey is NUGLSYPYBOKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-13-17(9-12-19(14)22(24)25)20(23)21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,21,23).
What are the key properties of N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide?
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide has a molecular weight of 338.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 155697179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).