ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate

C22H37N3O3 — CID 176578056

IUPACethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CN2CCN(C(=O)C=C3CCCCC3)CC2)CC1
InChIInChI=1S/C22H37N3O3/c1-2-28-22(27)18-23-10-8-20(9-11-23)17-24-12-14-25(15-13-24)21(26)16-19-6-4-3-5-7-19/h16,20H,2-15,17-18H2,1H3
InChIKeyIGLCHOCMAGIZLT-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate

ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 176578056) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
PubChem CID176578056
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Nameethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CN2CCN(C(=O)C=C3CCCCC3)CC2)CC1
InChIInChI=1S/C22H37N3O3/c1-2-28-22(27)18-23-10-8-20(9-11-23)17-24-12-14-25(15-13-24)21(26)16-19-6-4-3-5-7-19/h16,20H,2-15,17-18H2,1H3
InChIKeyIGLCHOCMAGIZLT-UHFFFAOYSA-N
XLogP2.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 176578056) is ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CN2CCN(C(=O)C=C3CCCCC3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
The InChIKey is IGLCHOCMAGIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-2-28-22(27)18-23-10-8-20(9-11-23)17-24-12-14-25(15-13-24)21(26)16-19-6-4-3-5-7-19/h16,20H,2-15,17-18H2,1H3.
What are the key properties of ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate?
ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 391.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 176578056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).