1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione

C24H30N2O3 — CID 9069021

IUPAC1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCCOc1ccccc1N1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H30N2O3/c1-4-29-23-8-6-5-7-21(23)25-13-15-26(16-14-25)24(28)12-11-22(27)20-10-9-18(2)19(3)17-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyQIRAJYOVSNIRMS-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.01
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione

1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 9069021) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID9069021
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCCOc1ccccc1N1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H30N2O3/c1-4-29-23-8-6-5-7-21(23)25-13-15-26(16-14-25)24(28)12-11-22(27)20-10-9-18(2)19(3)17-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyQIRAJYOVSNIRMS-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
1-(4-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335597
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 9068973
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78781102
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 9069021) is 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione is CCOc1ccccc1N1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is QIRAJYOVSNIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-4-29-23-8-6-5-7-21(23)25-13-15-26(16-14-25)24(28)12-11-22(27)20-10-9-18(2)19(3)17-20/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 394.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 9069021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).