4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione

C13H23N3O2 — CID 66067610

IUPAC4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C1CCCCCC1N
InChIInChI=1S/C13H23N3O2/c1-2-10-13(18)15-12(17)8-16(10)11-7-5-3-4-6-9(11)14/h9-11H,2-8,14H2,1H3,(H,15,17,18)
InChIKeyVCRAUKGLKPHLMY-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.38
Rot. Bonds2

About 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione

4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66067610) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione
PubChem CID66067610
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C1CCCCCC1N
InChIInChI=1S/C13H23N3O2/c1-2-10-13(18)15-12(17)8-16(10)11-7-5-3-4-6-9(11)14/h9-11H,2-8,14H2,1H3,(H,15,17,18)
InChIKeyVCRAUKGLKPHLMY-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione (CID 66067610) is 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C1CCCCCC1N.
What is the InChIKey of 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is VCRAUKGLKPHLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-2-10-13(18)15-12(17)8-16(10)11-7-5-3-4-6-9(11)14/h9-11H,2-8,14H2,1H3,(H,15,17,18).
What are the key properties of 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione?
4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 253.35 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminocycloheptyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).