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

C22H29N3O4 — CID 135408425

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1
InChIInChI=1S/C22H29N3O4/c1-16(26)25-11-9-24(10-12-25)8-7-23-15-20-21(27)13-18(14-22(20)28)17-3-5-19(29-2)6-4-17/h3-6,15,18,27H,7-14H2,1-2H3/b23-15+
InChIKeyQLLYKWKPGPTLEH-HZHRSRAPSA-N
MW399.49 g/mol
LogP2.19
Rot. Bonds6

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

2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135408425) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID135408425
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1
InChIInChI=1S/C22H29N3O4/c1-16(26)25-11-9-24(10-12-25)8-7-23-15-20-21(27)13-18(14-22(20)28)17-3-5-19(29-2)6-4-17/h3-6,15,18,27H,7-14H2,1-2H3/b23-15+
InChIKeyQLLYKWKPGPTLEH-HZHRSRAPSA-N
XLogP2.19
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.19
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

2-{[(3-Hydroxypropyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135435552
2-(Isobutylamino-methylene)-5-(4-methoxy-phenyl)-cyclohexane-1,3-dione
CID 135481536
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
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
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
CID 146459438
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 146459656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 135408425) is 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(C)=O)CC3)=C(O)C2)cc1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is QLLYKWKPGPTLEH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(26)25-11-9-24(10-12-25)8-7-23-15-20-21(27)13-18(14-22(20)28)17-3-5-19(29-2)6-4-17/h3-6,15,18,27H,7-14H2,1-2H3/b23-15+.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 399.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135408425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).