3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one

C22H26N2O3 — CID 46906175

IUPAC3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N2O3/c1-16-7-9-18(10-8-16)22(25)15-21(17-5-3-2-4-6-17)23-19-11-13-20(14-12-19)24(26)27/h7-14,17,21,23H,2-6,15H2,1H3
InChIKeyAWYOCGCIYQEWJB-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.54
Rot. Bonds7

About 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one

3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 46906175) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID46906175
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIInChI=1S/C22H26N2O3/c1-16-7-9-18(10-8-16)22(25)15-21(17-5-3-2-4-6-17)23-19-11-13-20(14-12-19)24(26)27/h7-14,17,21,23H,2-6,15H2,1H3
InChIKeyAWYOCGCIYQEWJB-UHFFFAOYSA-N
XLogP5.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.54
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

4'-Nitro-p-toluanilide
CID 99257
3-(4-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580285
4-tert-butyl-N-(4-nitrophenyl)benzamide
CID 2849820
2'-Fluoro-2-methylamino-5-nitrobenzophenone
CID 69775
2-Methylamino-5-nitrobenzophenone
CID 78661
N-[4-(diethylamino)phenyl]-2-nitrobenzamide
CID 675939
3-(2,3-Dimethylanilino)-1-(4-nitrophenyl)propan-1-one
CID 877329
3-Anilino-1-(3-nitrophenyl)-1-propanone
CID 877450
3-(2,4-Dimethylanilino)-1-(3-nitrophenyl)propan-1-one
CID 877490
2-(3-Acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone
CID 2378398
2-(4-(4-Nitrophenyl)piperazin-1-yl)-1-phenylethanone
CID 2890514
3-(3-Fluoroanilino)-1-(3-nitrophenyl)-1-propanone
CID 580286

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one (CID 46906175) is 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one is Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is AWYOCGCIYQEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-7-9-18(10-8-16)22(25)15-21(17-5-3-2-4-6-17)23-19-11-13-20(14-12-19)24(26)27/h7-14,17,21,23H,2-6,15H2,1H3.
What are the key properties of 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 46906175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).