3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one

C22H29N3O3 — CID 135412862

IUPAC3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
SMILESCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C22H29N3O3/c1-2-22(28)25-12-10-24(11-13-25)9-8-23-16-19-20(26)14-18(15-21(19)27)17-6-4-3-5-7-17/h3-7,16,18,26H,2,8-15H2,1H3/b23-16+
InChIKeyDOAXWKVTICVWSY-XQNSMLJCSA-N
MW383.49 g/mol
LogP2.57
Rot. Bonds6

About 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135412862) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
PubChem CID135412862
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
SMILESCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C22H29N3O3/c1-2-22(28)25-12-10-24(11-13-25)9-8-23-16-19-20(26)14-18(15-21(19)27)17-6-4-3-5-7-17/h3-7,16,18,26H,2,8-15H2,1H3/b23-16+
InChIKeyDOAXWKVTICVWSY-XQNSMLJCSA-N
XLogP2.57
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.57
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 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one (CID 135412862) is 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one is CCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)CC1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is DOAXWKVTICVWSY-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-22(28)25-12-10-24(11-13-25)9-8-23-16-19-20(26)14-18(15-21(19)27)17-6-4-3-5-7-17/h3-7,16,18,26H,2,8-15H2,1H3/b23-16+.
What are the key properties of 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 383.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135412862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).