2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C22H29N3O3 — CID 135421774

IUPAC2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C22H29N3O3/c1-22(2)14-19(26)18(20(27)15-22)16-23-8-9-24-10-12-25(13-11-24)21(28)17-6-4-3-5-7-17/h3-7,16,26H,8-15H2,1-2H3/b23-16+
InChIKeyHMWWRDZAJZLINQ-XQNSMLJCSA-N
MW383.49 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135421774) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135421774
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C22H29N3O3/c1-22(2)14-19(26)18(20(27)15-22)16-23-8-9-24-10-12-25(13-11-24)21(28)17-6-4-3-5-7-17/h3-7,16,26H,8-15H2,1-2H3/b23-16+
InChIKeyHMWWRDZAJZLINQ-XQNSMLJCSA-N
XLogP2.72
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135421774) is 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)c3ccccc3)CC2)=C(O)C1.
What is the InChIKey of 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HMWWRDZAJZLINQ-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2)14-19(26)18(20(27)15-22)16-23-8-9-24-10-12-25(13-11-24)21(28)17-6-4-3-5-7-17/h3-7,16,26H,8-15H2,1-2H3/b23-16+.
What are the key properties of 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 383.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135421774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).