3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one

C21H26F3N3O3 — CID 162615565

IUPAC3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one
SMILESCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC(F)(F)F)cc3)CC2=O)CC1
InChIInChI=1S/C21H26F3N3O3/c1-26-8-10-27(11-9-26)7-6-25-14-18-19(28)12-16(13-20(18)29)15-2-4-17(5-3-15)30-21(22,23)24/h2-5,14,16,28H,6-13H2,1H3/b25-14+
InChIKeyPRVMHNUSQSUJOJ-AFUMVMLFSA-N
MW425.45 g/mol
LogP3.16
Rot. Bonds6

About 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one

3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one (PubChem CID 162615565) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one
PubChem CID162615565
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one
SMILESCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC(F)(F)F)cc3)CC2=O)CC1
InChIInChI=1S/C21H26F3N3O3/c1-26-8-10-27(11-9-26)7-6-25-14-18-19(28)12-16(13-20(18)29)15-2-4-17(5-3-15)30-21(22,23)24/h2-5,14,16,28H,6-13H2,1H3/b25-14+
InChIKeyPRVMHNUSQSUJOJ-AFUMVMLFSA-N
XLogP3.16
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.16
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
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
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one (CID 162615565) is 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one is CN1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC(F)(F)F)cc3)CC2=O)CC1.
What is the InChIKey of 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one?
The InChIKey is PRVMHNUSQSUJOJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-26-8-10-27(11-9-26)7-6-25-14-18-19(28)12-16(13-20(18)29)15-2-4-17(5-3-15)30-21(22,23)24/h2-5,14,16,28H,6-13H2,1H3/b25-14+.
What are the key properties of 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one?
3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one has a molecular weight of 425.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162615565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).