2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid

C13H25N3O3 — CID 83005188

IUPAC2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-13(5-2,12(18)19)10-11(17)14-16-8-6-15(3)7-9-16/h4-10H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyOWNCQRGWTBQAGV-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.55
Rot. Bonds6

About 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid (PubChem CID 83005188) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
PubChem CID83005188
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-13(5-2,12(18)19)10-11(17)14-16-8-6-15(3)7-9-16/h4-10H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyOWNCQRGWTBQAGV-UHFFFAOYSA-N
XLogP0.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid (CID 83005188) is 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The InChIKey is OWNCQRGWTBQAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-13(5-2,12(18)19)10-11(17)14-16-8-6-15(3)7-9-16/h4-10H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 83005188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).