3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

C23H22N2O3 — CID 132593538

IUPAC3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2cccc(C)c2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-16-6-8-19(9-7-16)23(26)15-22(24-20-5-3-4-17(2)14-20)18-10-12-21(13-11-18)25(27)28/h3-14,22,24H,15H2,1-2H3
InChIKeyIQEVUQHTOAZOHF-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.64
Rot. Bonds7

About 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (PubChem CID 132593538) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
PubChem CID132593538
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2cccc(C)c2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-16-6-8-19(9-7-16)23(26)15-22(24-20-5-3-4-17(2)14-20)18-10-12-21(13-11-18)25(27)28/h3-14,22,24H,15H2,1-2H3
InChIKeyIQEVUQHTOAZOHF-UHFFFAOYSA-N
XLogP5.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.64
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

1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 17384404
(3R)-3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 92512541
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (CID 132593538) is 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is Cc1ccc(C(=O)CC(Nc2cccc(C)c2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The InChIKey is IQEVUQHTOAZOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16-6-8-19(9-7-16)23(26)15-22(24-20-5-3-4-17(2)14-20)18-10-12-21(13-11-18)25(27)28/h3-14,22,24H,15H2,1-2H3.
What are the key properties of 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one has a molecular weight of 374.44 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 132593538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).