ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate

C28H38N2O2 — CID 68761729

IUPACethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2CCC(NC(C)c3cccc(N4CCCC4)c3)C2)cc1
InChIInChI=1S/C28H38N2O2/c1-3-32-28(31)16-11-22-9-12-23(13-10-22)25-14-15-26(19-25)29-21(2)24-7-6-8-27(20-24)30-17-4-5-18-30/h6-10,12-13,20-21,25-26,29H,3-5,11,14-19H2,1-2H3
InChIKeyFZSIYKJOHVNPLS-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.77
Rot. Bonds9

About ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate

ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate (PubChem CID 68761729) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate
PubChem CID68761729
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Nameethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2CCC(NC(C)c3cccc(N4CCCC4)c3)C2)cc1
InChIInChI=1S/C28H38N2O2/c1-3-32-28(31)16-11-22-9-12-23(13-10-22)25-14-15-26(19-25)29-21(2)24-7-6-8-27(20-24)30-17-4-5-18-30/h6-10,12-13,20-21,25-26,29H,3-5,11,14-19H2,1-2H3
InChIKeyFZSIYKJOHVNPLS-UHFFFAOYSA-N
XLogP5.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate (CID 68761729) is ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate is CCOC(=O)CCc1ccc(C2CCC(NC(C)c3cccc(N4CCCC4)c3)C2)cc1.
What is the InChIKey of ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate?
The InChIKey is FZSIYKJOHVNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-3-32-28(31)16-11-22-9-12-23(13-10-22)25-14-15-26(19-25)29-21(2)24-7-6-8-27(20-24)30-17-4-5-18-30/h6-10,12-13,20-21,25-26,29H,3-5,11,14-19H2,1-2H3.
What are the key properties of ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate?
ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate has a molecular weight of 434.62 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]cyclopentyl]phenyl]propanoate is sourced from PubChem (CID 68761729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).