3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one

C22H31N3O3 — CID 146459612

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
SMILESCC1(c2ccccc2)CC(=O)C(/C=N/CCN2CCN(CCO)CC2)=C(O)C1
InChIInChI=1S/C22H31N3O3/c1-22(18-5-3-2-4-6-18)15-20(27)19(21(28)16-22)17-23-7-8-24-9-11-25(12-10-24)13-14-26/h2-6,17,26-27H,7-16H2,1H3/b23-17+
InChIKeyWSGBIXWAMFPPNR-HAVVHWLPSA-N
MW385.51 g/mol
LogP1.80
Rot. Bonds7

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one (PubChem CID 146459612) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
PubChem CID146459612
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
SMILESCC1(c2ccccc2)CC(=O)C(/C=N/CCN2CCN(CCO)CC2)=C(O)C1
InChIInChI=1S/C22H31N3O3/c1-22(18-5-3-2-4-6-18)15-20(27)19(21(28)16-22)17-23-7-8-24-9-11-25(12-10-24)13-14-26/h2-6,17,26-27H,7-16H2,1H3/b23-17+
InChIKeyWSGBIXWAMFPPNR-HAVVHWLPSA-N
XLogP1.80
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one (CID 146459612) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one is CC1(c2ccccc2)CC(=O)C(/C=N/CCN2CCN(CCO)CC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is WSGBIXWAMFPPNR-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(18-5-3-2-4-6-18)15-20(27)19(21(28)16-22)17-23-7-8-24-9-11-25(12-10-24)13-14-26/h2-6,17,26-27H,7-16H2,1H3/b23-17+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 385.51 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 146459612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).