1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one

C26H28N2O6 — CID 132592312

IUPAC1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(C)c(C)c2)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C26H28N2O6/c1-16-6-9-20(12-17(16)2)27-21(18-7-10-24(32-3)22(13-18)28(30)31)15-23(29)19-8-11-25(33-4)26(14-19)34-5/h6-14,21,27H,15H2,1-5H3
InChIKeyZBYBYLVANRLAOK-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.66
Rot. Bonds10

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

1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one (PubChem CID 132592312) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
PubChem CID132592312
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(C)c(C)c2)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C26H28N2O6/c1-16-6-9-20(12-17(16)2)27-21(18-7-10-24(32-3)22(13-18)28(30)31)15-23(29)19-8-11-25(33-4)26(14-19)34-5/h6-14,21,27H,15H2,1-5H3
InChIKeyZBYBYLVANRLAOK-UHFFFAOYSA-N
XLogP5.66
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592314
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
CID 132592060
1-(3,4-dimethoxyphenyl)-3-(3-methylanilino)-3-(4-nitrophenyl)propan-1-one
CID 132592335
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
3-(3,4-dimethylanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592196
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
CID 132592241
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592243

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one (CID 132592312) is 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc(C)c(C)c2)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
The InChIKey is ZBYBYLVANRLAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-16-6-9-20(12-17(16)2)27-21(18-7-10-24(32-3)22(13-18)28(30)31)15-23(29)19-8-11-25(33-4)26(14-19)34-5/h6-14,21,27H,15H2,1-5H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one?
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one has a molecular weight of 464.52 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 132592312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).