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

C23H30FN3O3 — CID 135435894

IUPAC2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)=C(O)C1
InChIInChI=1S/C23H30FN3O3/c1-23(2)14-20(28)19(21(29)15-23)16-25-7-8-26-9-11-27(12-10-26)22(30)13-17-3-5-18(24)6-4-17/h3-6,16,28H,7-15H2,1-2H3/b25-16+
InChIKeyICVLYYBYVXSVPD-PCLIKHOPSA-N
MW415.51 g/mol
LogP2.78
Rot. Bonds6

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

2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135435894) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135435894
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)=C(O)C1
InChIInChI=1S/C23H30FN3O3/c1-23(2)14-20(28)19(21(29)15-23)16-25-7-8-26-9-11-27(12-10-26)22(30)13-17-3-5-18(24)6-4-17/h3-6,16,28H,7-15H2,1-2H3/b25-16+
InChIKeyICVLYYBYVXSVPD-PCLIKHOPSA-N
XLogP2.78
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.78
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-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135435894) is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)=C(O)C1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ICVLYYBYVXSVPD-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-23(2)14-20(28)19(21(29)15-23)16-25-7-8-26-9-11-27(12-10-26)22(30)13-17-3-5-18(24)6-4-17/h3-6,16,28H,7-15H2,1-2H3/b25-16+.
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 415.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135435894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).