methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate

C18H24N2O4 — CID 110801295

IUPACmethyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C18H24N2O4/c1-13-4-5-14(2)15(12-13)18(23)20-10-8-19(9-11-20)16(21)6-7-17(22)24-3/h4-5,12H,6-11H2,1-3H3
InChIKeyZZAHGMIEQHLDJM-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.54
Rot. Bonds4

About methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 110801295) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID110801295
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C18H24N2O4/c1-13-4-5-14(2)15(12-13)18(23)20-10-8-19(9-11-20)16(21)6-7-17(22)24-3/h4-5,12H,6-11H2,1-3H3
InChIKeyZZAHGMIEQHLDJM-UHFFFAOYSA-N
XLogP1.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803941
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110814890
(2,5-dimethylphenyl)-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110814877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate (CID 110801295) is methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is ZZAHGMIEQHLDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-4-5-14(2)15(12-13)18(23)20-10-8-19(9-11-20)16(21)6-7-17(22)24-3/h4-5,12H,6-11H2,1-3H3.
What are the key properties of methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 332.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110801295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).