ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate

C23H32N2O4 — CID 10201007

IUPACethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C#N)(c2ccc(OCC)c(OC3CCCC3)c2)CC1
InChIInChI=1S/C23H32N2O4/c1-3-27-20-10-9-18(15-21(20)29-19-7-5-6-8-19)23(17-24)11-13-25(14-12-23)16-22(26)28-4-2/h9-10,15,19H,3-8,11-14,16H2,1-2H3
InChIKeyKFTMFDMDGAEUED-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.83
Rot. Bonds8

About ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate

ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate (PubChem CID 10201007) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
PubChem CID10201007
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nameethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C#N)(c2ccc(OCC)c(OC3CCCC3)c2)CC1
InChIInChI=1S/C23H32N2O4/c1-3-27-20-10-9-18(15-21(20)29-19-7-5-6-8-19)23(17-24)11-13-25(14-12-23)16-22(26)28-4-2/h9-10,15,19H,3-8,11-14,16H2,1-2H3
InChIKeyKFTMFDMDGAEUED-UHFFFAOYSA-N
XLogP3.83
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate (CID 10201007) is ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate is CCOC(=O)CN1CCC(C#N)(c2ccc(OCC)c(OC3CCCC3)c2)CC1.
What is the InChIKey of ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate?
The InChIKey is KFTMFDMDGAEUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-3-27-20-10-9-18(15-21(20)29-19-7-5-6-8-19)23(17-24)11-13-25(14-12-23)16-22(26)28-4-2/h9-10,15,19H,3-8,11-14,16H2,1-2H3.
What are the key properties of ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate?
ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate has a molecular weight of 400.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate is sourced from PubChem (CID 10201007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).