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

C21H27N3O3 — CID 135427879

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C21H27N3O3/c1-16(25)24-11-9-23(10-12-24)8-7-22-15-19-20(26)13-18(14-21(19)27)17-5-3-2-4-6-17/h2-6,15,18,26H,7-14H2,1H3/b22-15+
InChIKeyROFRCBYWOJWXAT-PXLXIMEGSA-N
MW369.47 g/mol
LogP2.18
Rot. Bonds5

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

2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135427879) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135427879
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C21H27N3O3/c1-16(25)24-11-9-23(10-12-24)8-7-22-15-19-20(26)13-18(14-21(19)27)17-5-3-2-4-6-17/h2-6,15,18,26H,7-14H2,1H3/b22-15+
InChIKeyROFRCBYWOJWXAT-PXLXIMEGSA-N
XLogP2.18
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
CID 163690719
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135472726
2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
CID 135511461
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135427879) is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccccc3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is ROFRCBYWOJWXAT-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(25)24-11-9-23(10-12-24)8-7-22-15-19-20(26)13-18(14-21(19)27)17-5-3-2-4-6-17/h2-6,15,18,26H,7-14H2,1H3/b22-15+.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.18, 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]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135427879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).