[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone

C19H22N2O3 — CID 11370811

IUPAC[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H22N2O3/c1-12(2)14-5-7-15(8-6-14)19(22)17-11-16(21(23)24)9-10-18(17)20-13(3)4/h5-13,20H,1-4H3
InChIKeyIRGGEJDRYOKKBW-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.77
Rot. Bonds6

About [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone

[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone (PubChem CID 11370811) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone
PubChem CID11370811
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H22N2O3/c1-12(2)14-5-7-15(8-6-14)19(22)17-11-16(21(23)24)9-10-18(17)20-13(3)4/h5-13,20H,1-4H3
InChIKeyIRGGEJDRYOKKBW-UHFFFAOYSA-N
XLogP4.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 9485706
[2-(cyclohexylamino)-5-nitrophenyl]-phenylmethanone
CID 624667
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
2-(methylamino)-N-(1-methylcyclohexyl)-5-nitrobenzamide
CID 62173702
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684927

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone (CID 11370811) is [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone is CC(C)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is IRGGEJDRYOKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12(2)14-5-7-15(8-6-14)19(22)17-11-16(21(23)24)9-10-18(17)20-13(3)4/h5-13,20H,1-4H3.
What are the key properties of [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone?
[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 326.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 11370811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).