4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C14H25N3O4 — CID 65302753

IUPAC4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C)C(=O)CN1CCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-14(2,13(20)21)9-11(18)17-7-5-16(6-8-17)10-12(19)15(3)4/h5-10H2,1-4H3,(H,20,21)
InChIKeyBQHOSFOBIQHUQU-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.28
Rot. Bonds5

About 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302753) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302753
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C)C(=O)CN1CCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-14(2,13(20)21)9-11(18)17-7-5-16(6-8-17)10-12(19)15(3)4/h5-10H2,1-4H3,(H,20,21)
InChIKeyBQHOSFOBIQHUQU-UHFFFAOYSA-N
XLogP-0.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 112723927
2-[4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 140912213
4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 20603350
2,2-dimethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 65302612
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
2-[4-(4-hydroxybutanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 79204679
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 114408018
2-[4-(3-methoxy-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 154751160

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 65302753) is 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is CN(C)C(=O)CN1CCN(C(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is BQHOSFOBIQHUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-14(2,13(20)21)9-11(18)17-7-5-16(6-8-17)10-12(19)15(3)4/h5-10H2,1-4H3,(H,20,21).
What are the key properties of 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).