1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C16H24N2O3 — CID 18834388

IUPAC1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCCN1CCN(C(=O)C23CCC(C(=O)C2=O)C3(C)C)CC1
InChIInChI=1S/C16H24N2O3/c1-4-17-7-9-18(10-8-17)14(21)16-6-5-11(15(16,2)3)12(19)13(16)20/h11H,4-10H2,1-3H3
InChIKeyVUXVYEXHDQTHIN-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.72
Rot. Bonds2

About 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 18834388) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID18834388
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCCN1CCN(C(=O)C23CCC(C(=O)C2=O)C3(C)C)CC1
InChIInChI=1S/C16H24N2O3/c1-4-17-7-9-18(10-8-17)14(21)16-6-5-11(15(16,2)3)12(19)13(16)20/h11H,4-10H2,1-3H3
InChIKeyVUXVYEXHDQTHIN-UHFFFAOYSA-N
XLogP0.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 18834388) is 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is CCN1CCN(C(=O)C23CCC(C(=O)C2=O)C3(C)C)CC1.
What is the InChIKey of 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is VUXVYEXHDQTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-17-7-9-18(10-8-17)14(21)16-6-5-11(15(16,2)3)12(19)13(16)20/h11H,4-10H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 292.38 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 18834388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).