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

C23H31N3O4 — CID 135503982

IUPAC3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
SMILESCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1
InChIInChI=1S/C23H31N3O4/c1-3-23(29)26-12-10-25(11-13-26)9-8-24-16-20-21(27)14-18(15-22(20)28)17-4-6-19(30-2)7-5-17/h4-7,16,18,27H,3,8-15H2,1-2H3/b24-16+
InChIKeyRTILPBSSCKKYBA-LFVJCYFKSA-N
MW413.52 g/mol
LogP2.58
Rot. Bonds7

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

3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135503982) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
PubChem CID135503982
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
SMILESCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1
InChIInChI=1S/C23H31N3O4/c1-3-23(29)26-12-10-25(11-13-26)9-8-24-16-20-21(27)14-18(15-22(20)28)17-4-6-19(30-2)7-5-17/h4-7,16,18,27H,3,8-15H2,1-2H3/b24-16+
InChIKeyRTILPBSSCKKYBA-LFVJCYFKSA-N
XLogP2.58
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135408449
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
CID 163690719
2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
CID 135511461
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
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-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077
2-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 135447551
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
CID 146459594

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one (CID 135503982) is 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one is CCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1.
What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is RTILPBSSCKKYBA-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-23(29)26-12-10-25(11-13-26)9-8-24-16-20-21(27)14-18(15-22(20)28)17-4-6-19(30-2)7-5-17/h4-7,16,18,27H,3,8-15H2,1-2H3/b24-16+.
What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 413.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135503982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).