3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione

C11H16N4O2 — CID 10331669

IUPAC3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)
InChIKeyCNEIXWVYFRHWEJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.41
Rot. Bonds3

About 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione

3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 10331669) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID10331669
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)
InChIKeyCNEIXWVYFRHWEJ-UHFFFAOYSA-N
XLogP-0.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione (CID 10331669) is 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)C(Cc2cnc[nH]2)NC1=O.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CNEIXWVYFRHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione?
3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 10331669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).