ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

C22H32F3N5O4 — CID 70059882

IUPACethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN1CCC(N2CCN(c3ccc(C=NN)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O2.C2HF3O2/c1-2-27-20(26)16-23-9-7-19(8-10-23)25-13-11-24(12-14-25)18-5-3-17(4-6-18)15-22-21;3-2(4,5)1(6)7/h3-6,15,19H,2,7-14,16,21H2,1H3;(H,6,7)
InChIKeyMESZSJMYFIMZDU-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70059882) has the molecular formula C22H32F3N5O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70059882
Molecular FormulaC22H32F3N5O4
Molecular Weight487.52 g/mol
Exact Mass487.24
IUPAC Nameethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN1CCC(N2CCN(c3ccc(C=NN)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O2.C2HF3O2/c1-2-27-20(26)16-23-9-7-19(8-10-23)25-13-11-24(12-14-25)18-5-3-17(4-6-18)15-22-21;3-2(4,5)1(6)7/h3-6,15,19H,2,7-14,16,21H2,1H3;(H,6,7)
InChIKeyMESZSJMYFIMZDU-UHFFFAOYSA-N
XLogP1.76
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 70059344
tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 70059915
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
tert-butyl 2-[4-[4-(6-carbamimidoyl-3-pyridinyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 70060091
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone
CID 143404331
ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
CID 159626806
ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
CID 19970302
ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 70260191
ethyl 2-[[(3R)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533742
ethyl 2-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533744
[4-(4-methylpiperidin-1-yl)phenyl]methylidenehydrazine
CID 168530817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70059882) is ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CN1CCC(N2CCN(c3ccc(C=NN)cc3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is MESZSJMYFIMZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.C2HF3O2/c1-2-27-20(26)16-23-9-7-19(8-10-23)25-13-11-24(12-14-25)18-5-3-17(4-6-18)15-22-21;3-2(4,5)1(6)7/h3-6,15,19H,2,7-14,16,21H2,1H3;(H,6,7).
What are the key properties of ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 487.52 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70059882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).