5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione

C18H29N3O3 — CID 7071490

IUPAC5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
SMILESCCC(=O)N1CCN(CC/N=C/C2C(=O)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C18H29N3O3/c1-4-17(24)21-9-7-20(8-10-21)6-5-19-13-14-15(22)11-18(2,3)12-16(14)23/h13-14H,4-12H2,1-3H3/b19-13+
InChIKeyIVEGFNKQZKFXEQ-CPNJWEJPSA-N
MW335.45 g/mol
LogP1.19
Rot. Bonds5

About 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione (PubChem CID 7071490) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
PubChem CID7071490
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
SMILESCCC(=O)N1CCN(CC/N=C/C2C(=O)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C18H29N3O3/c1-4-17(24)21-9-7-20(8-10-21)6-5-19-13-14-15(22)11-18(2,3)12-16(14)23/h13-14H,4-12H2,1-3H3/b19-13+
InChIKeyIVEGFNKQZKFXEQ-CPNJWEJPSA-N
XLogP1.19
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione (CID 7071490) is 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione is CCC(=O)N1CCN(CC/N=C/C2C(=O)CC(C)(C)CC2=O)CC1.
What is the InChIKey of 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione?
The InChIKey is IVEGFNKQZKFXEQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-17(24)21-9-7-20(8-10-21)6-5-19-13-14-15(22)11-18(2,3)12-16(14)23/h13-14H,4-12H2,1-3H3/b19-13+.
What are the key properties of 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione has a molecular weight of 335.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 7071490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).