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

C23H31N3O5 — CID 135449254

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-16(27)26-10-8-25(9-11-26)7-6-24-15-19-20(28)12-18(13-21(19)29)17-4-5-22(30-2)23(14-17)31-3/h4-5,14-15,18,28H,6-13H2,1-3H3/b24-15+
InChIKeyANJLDUUAWCPYAD-BUVRLJJBSA-N
MW429.52 g/mol
LogP2.20
Rot. Bonds7

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

2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135449254) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135449254
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-16(27)26-10-8-25(9-11-26)7-6-24-15-19-20(28)12-18(13-21(19)29)17-4-5-22(30-2)23(14-17)31-3/h4-5,14-15,18,28H,6-13H2,1-3H3/b24-15+
InChIKeyANJLDUUAWCPYAD-BUVRLJJBSA-N
XLogP2.20
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dimethoxyphenyl)-2-[(2-hydroxyethylamino)methylidene]cyclohexane-1,3-dione
CID 135408450
5-(3,4-Dimethoxyphenyl)-2-({[2-(4-hexanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135447089
2-({[2-(4-Hexanoylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135513622
5-(3,4-Dimethoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135408451
5-(4-Methoxyphenyl)-2-({[3-(4-morpholinyl)propyl]amino}methylene)-1,3-cyclohexanedione
CID 135408449
5-(4-Methoxyphenyl)-2-({[2-(morpholin-4-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135435901
5-(4-Methoxyphenyl)-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135503982
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 146459656
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194
2-({[2-(4-Acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135408425
2-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methylene)-1,3-cyclohexanedione
CID 135438922
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 177380416

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one (CID 135449254) is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1OC.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ANJLDUUAWCPYAD-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-16(27)26-10-8-25(9-11-26)7-6-24-15-19-20(28)12-18(13-21(19)29)17-4-5-22(30-2)23(14-17)31-3/h4-5,14-15,18,28H,6-13H2,1-3H3/b24-15+.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one?
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 429.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135449254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).