3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one

C25H26BrNO3 — CID 132592243

IUPAC3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(OC)c(OC)c2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H26BrNO3/c1-4-17-5-12-21(13-6-17)27-22(18-7-10-20(26)11-8-18)16-23(28)19-9-14-24(29-2)25(15-19)30-3/h5-15,22,27H,4,16H2,1-3H3
InChIKeyRKUOBEANOINUOT-UHFFFAOYSA-N
MW468.39 g/mol
LogP6.45
Rot. Bonds9

About 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one

3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one (PubChem CID 132592243) has the molecular formula C25H26BrNO3 and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
PubChem CID132592243
Molecular FormulaC25H26BrNO3
Molecular Weight468.39 g/mol
Exact Mass467.11
IUPAC Name3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(OC)c(OC)c2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H26BrNO3/c1-4-17-5-12-21(13-6-17)27-22(18-7-10-20(26)11-8-18)16-23(28)19-9-14-24(29-2)25(15-19)30-3/h5-15,22,27H,4,16H2,1-3H3
InChIKeyRKUOBEANOINUOT-UHFFFAOYSA-N
XLogP6.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592463
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
CID 132592241
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592314
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one (CID 132592243) is 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one is CCc1ccc(NC(CC(=O)c2ccc(OC)c(OC)c2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one?
The InChIKey is RKUOBEANOINUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO3/c1-4-17-5-12-21(13-6-17)27-22(18-7-10-20(26)11-8-18)16-23(28)19-9-14-24(29-2)25(15-19)30-3/h5-15,22,27H,4,16H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one?
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one has a molecular weight of 468.39 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one is sourced from PubChem (CID 132592243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).