3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione

C14H22N4O2 — CID 64886998

IUPAC3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(CCn2ccnc2C)C1=O
InChIInChI=1S/C14H22N4O2/c1-5-14(4)13(20)18(10(2)12(19)16-14)9-8-17-7-6-15-11(17)3/h6-7,10H,5,8-9H2,1-4H3,(H,16,19)
InChIKeyKINJXVUXFQWUES-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.71
Rot. Bonds4

About 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione

3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione (PubChem CID 64886998) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione
PubChem CID64886998
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(CCn2ccnc2C)C1=O
InChIInChI=1S/C14H22N4O2/c1-5-14(4)13(20)18(10(2)12(19)16-14)9-8-17-7-6-15-11(17)3/h6-7,10H,5,8-9H2,1-4H3,(H,16,19)
InChIKeyKINJXVUXFQWUES-UHFFFAOYSA-N
XLogP0.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione (CID 64886998) is 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(CCn2ccnc2C)C1=O.
What is the InChIKey of 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione?
The InChIKey is KINJXVUXFQWUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-5-14(4)13(20)18(10(2)12(19)16-14)9-8-17-7-6-15-11(17)3/h6-7,10H,5,8-9H2,1-4H3,(H,16,19).
What are the key properties of 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione?
3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione has a molecular weight of 278.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 64886998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).