3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione

C15H21N3O2 — CID 66068364

IUPAC3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(CNC)c(C)c1
InChIInChI=1S/C15H21N3O2/c1-4-13-15(20)17-14(19)9-18(13)12-6-5-11(8-16-3)10(2)7-12/h5-7,13,16H,4,8-9H2,1-3H3,(H,17,19,20)
InChIKeyCMRDLERFJJHTJA-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.96
Rot. Bonds4

About 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione

3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione (PubChem CID 66068364) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione
PubChem CID66068364
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(CNC)c(C)c1
InChIInChI=1S/C15H21N3O2/c1-4-13-15(20)17-14(19)9-18(13)12-6-5-11(8-16-3)10(2)7-12/h5-7,13,16H,4,8-9H2,1-3H3,(H,17,19,20)
InChIKeyCMRDLERFJJHTJA-UHFFFAOYSA-N
XLogP0.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione (CID 66068364) is 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc(CNC)c(C)c1.
What is the InChIKey of 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione?
The InChIKey is CMRDLERFJJHTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-13-15(20)17-14(19)9-18(13)12-6-5-11(8-16-3)10(2)7-12/h5-7,13,16H,4,8-9H2,1-3H3,(H,17,19,20).
What are the key properties of 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione?
3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione has a molecular weight of 275.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 66068364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).