1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione

C23H28N2O3 — CID 9372365

IUPAC1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1cccc(N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H28N2O3/c1-17-7-8-18(2)21(15-17)22(26)9-10-23(27)25-13-11-24(12-14-25)19-5-4-6-20(16-19)28-3/h4-8,15-16H,9-14H2,1-3H3
InChIKeyZQJVWXZETGHQPB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.62
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione

1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 9372365) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID9372365
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1cccc(N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H28N2O3/c1-17-7-8-18(2)21(15-17)22(26)9-10-23(27)25-13-11-24(12-14-25)19-5-4-6-20(16-19)28-3/h4-8,15-16H,9-14H2,1-3H3
InChIKeyZQJVWXZETGHQPB-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38601321
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
N-(3-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113128930
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
N-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]acetamide
CID 112789670
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 110413769
N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 51161506
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 9372365) is 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is COc1cccc(N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is ZQJVWXZETGHQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-7-8-18(2)21(15-17)22(26)9-10-23(27)25-13-11-24(12-14-25)19-5-4-6-20(16-19)28-3/h4-8,15-16H,9-14H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 380.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 9372365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).