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

C23H28N2O3 — CID 18104419

IUPAC1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C23H28N2O3/c1-17-4-5-18(2)21(16-17)22(26)10-11-23(27)25-14-12-24(13-15-25)19-6-8-20(28-3)9-7-19/h4-9,16H,10-15H2,1-3H3
InChIKeyNZAQFJVTRZVBEI-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.62
Rot. Bonds6

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

1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 18104419) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID18104419
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C23H28N2O3/c1-17-4-5-18(2)21(16-17)22(26)10-11-23(27)25-14-12-24(13-15-25)19-6-8-20(28-3)9-7-19/h4-9,16H,10-15H2,1-3H3
InChIKeyNZAQFJVTRZVBEI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2664059
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55917647
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 18104419) is 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is COc1ccc(N2CCN(C(=O)CCC(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is NZAQFJVTRZVBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-4-5-18(2)21(16-17)22(26)10-11-23(27)25-14-12-24(13-15-25)19-6-8-20(28-3)9-7-19/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 18104419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).