1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione

C15H26N2O3 — CID 108536740

IUPAC1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione
SMILESCCC(CC)C(=O)N1CCN(C(=O)CCC(C)=O)CC1
InChIInChI=1S/C15H26N2O3/c1-4-13(5-2)15(20)17-10-8-16(9-11-17)14(19)7-6-12(3)18/h13H,4-11H2,1-3H3
InChIKeyHJERJSDQZOLXAK-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.46
Rot. Bonds6

About 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione

1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione (PubChem CID 108536740) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione
PubChem CID108536740
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione
SMILESCCC(CC)C(=O)N1CCN(C(=O)CCC(C)=O)CC1
InChIInChI=1S/C15H26N2O3/c1-4-13(5-2)15(20)17-10-8-16(9-11-17)14(19)7-6-12(3)18/h13H,4-11H2,1-3H3
InChIKeyHJERJSDQZOLXAK-UHFFFAOYSA-N
XLogP1.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione (CID 108536740) is 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione is CCC(CC)C(=O)N1CCN(C(=O)CCC(C)=O)CC1.
What is the InChIKey of 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione?
The InChIKey is HJERJSDQZOLXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-4-13(5-2)15(20)17-10-8-16(9-11-17)14(19)7-6-12(3)18/h13H,4-11H2,1-3H3.
What are the key properties of 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione?
1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione has a molecular weight of 282.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylbutanoyl)piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108536740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).