2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one

C21H26ClN3O3 — CID 135426167

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIInChI=1S/C21H26ClN3O3/c1-15(26)25-10-8-24(9-11-25)7-6-23-14-19-20(27)12-17(13-21(19)28)16-2-4-18(22)5-3-16/h2-5,14,17,27H,6-13H2,1H3/b23-14+
InChIKeyPZSFPIBMRSSNEK-OEAKJJBVSA-N
MW403.91 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one

2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135426167) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135426167
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIInChI=1S/C21H26ClN3O3/c1-15(26)25-10-8-24(9-11-25)7-6-23-14-19-20(27)12-17(13-21(19)28)16-2-4-18(22)5-3-16/h2-5,14,17,27H,6-13H2,1H3/b23-14+
InChIKeyPZSFPIBMRSSNEK-OEAKJJBVSA-N
XLogP2.83
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.83
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-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 135426167) is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one is CC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is PZSFPIBMRSSNEK-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-15(26)25-10-8-24(9-11-25)7-6-23-14-19-20(27)12-17(13-21(19)28)16-2-4-18(22)5-3-16/h2-5,14,17,27H,6-13H2,1H3/b23-14+.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one?
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 403.91 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(4-chlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135426167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).