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

C22H39N3O3 — CID 176578183

IUPACethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CCN(C(=O)CC3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N3O3/c1-2-28-22(27)18-24-14-12-23(13-15-24)17-20-8-10-25(11-9-20)21(26)16-19-6-4-3-5-7-19/h19-20H,2-18H2,1H3
InChIKeyHYGHSURXAUFECT-UHFFFAOYSA-N
MW393.57 g/mol
LogP2.38
Rot. Bonds7

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

ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate (PubChem CID 176578183) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate
PubChem CID176578183
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Nameethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CCN(C(=O)CC3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N3O3/c1-2-28-22(27)18-24-14-12-23(13-15-24)17-20-8-10-25(11-9-20)21(26)16-19-6-4-3-5-7-19/h19-20H,2-18H2,1H3
InChIKeyHYGHSURXAUFECT-UHFFFAOYSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetate
CID 134032765
ethyl 2-(4-cyclohexylpiperidin-1-yl)acetate
CID 142887081
ethyl 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]acetate
CID 78881557
ethyl 2-(azocan-1-yl)acetate
CID 25219274
2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 176577064
2-cyclopentyl-1-[4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 157039323
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
2-[3-(cyclohexylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 155872635
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
2-cyclopentyl-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 121091445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate (CID 176578183) is ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC2CCN(C(=O)CC3CCCCC3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is HYGHSURXAUFECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-2-28-22(27)18-24-14-12-23(13-15-24)17-20-8-10-25(11-9-20)21(26)16-19-6-4-3-5-7-19/h19-20H,2-18H2,1H3.
What are the key properties of ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 393.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 176578183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).