3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one

C24H24N2O4 — CID 132592196

IUPAC3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(C)c(C)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O4/c1-16-7-10-20(13-17(16)2)25-23(19-5-4-6-21(14-19)26(28)29)15-24(27)18-8-11-22(30-3)12-9-18/h4-14,23,25H,15H2,1-3H3
InChIKeyXQZFTZHOUIQEAA-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.65
Rot. Bonds8

About 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one

3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one (PubChem CID 132592196) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
PubChem CID132592196
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(C)c(C)c2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O4/c1-16-7-10-20(13-17(16)2)25-23(19-5-4-6-21(14-19)26(28)29)15-24(27)18-8-11-22(30-3)12-9-18/h4-14,23,25H,15H2,1-3H3
InChIKeyXQZFTZHOUIQEAA-UHFFFAOYSA-N
XLogP5.65
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592312
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one (CID 132592196) is 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc(C)c(C)c2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
The InChIKey is XQZFTZHOUIQEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-16-7-10-20(13-17(16)2)25-23(19-5-4-6-21(14-19)26(28)29)15-24(27)18-8-11-22(30-3)12-9-18/h4-14,23,25H,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one?
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one has a molecular weight of 404.47 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 132592196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).