2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide

C19H27N3O3 — CID 78803734

IUPAC2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C19H27N3O3/c1-14-4-5-15(2)16(12-14)17(23)6-7-19(25)22-10-8-21(9-11-22)13-18(24)20-3/h4-5,12H,6-11,13H2,1-3H3,(H,20,24)
InChIKeyXKHKQECNFTUMGD-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.16
Rot. Bonds6

About 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 78803734) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
PubChem CID78803734
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C19H27N3O3/c1-14-4-5-15(2)16(12-14)17(23)6-7-19(25)22-10-8-21(9-11-22)13-18(24)20-3/h4-5,12H,6-11,13H2,1-3H3,(H,20,24)
InChIKeyXKHKQECNFTUMGD-UHFFFAOYSA-N
XLogP1.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27852327
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366640
4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide (CID 78803734) is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)CCC(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is XKHKQECNFTUMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-4-5-15(2)16(12-14)17(23)6-7-19(25)22-10-8-21(9-11-22)13-18(24)20-3/h4-5,12H,6-11,13H2,1-3H3,(H,20,24).
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 345.44 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 78803734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).