ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate

C32H40N2O2 — CID 91085333

IUPACethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCOC(=O)C(CC)(CCCN1CCN(c2cccc(-c3cccc(C)c3)c2)CC1)c1ccccc1
InChIInChI=1S/C32H40N2O2/c1-4-32(31(35)36-5-2,29-15-7-6-8-16-29)18-11-19-33-20-22-34(23-21-33)30-17-10-14-28(25-30)27-13-9-12-26(3)24-27/h6-10,12-17,24-25H,4-5,11,18-23H2,1-3H3
InChIKeyFDQBPXFGFYDSSK-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.48
Rot. Bonds10

About ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate

ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (PubChem CID 91085333) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
PubChem CID91085333
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Nameethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCOC(=O)C(CC)(CCCN1CCN(c2cccc(-c3cccc(C)c3)c2)CC1)c1ccccc1
InChIInChI=1S/C32H40N2O2/c1-4-32(31(35)36-5-2,29-15-7-6-8-16-29)18-11-19-33-20-22-34(23-21-33)30-17-10-14-28(25-30)27-13-9-12-26(3)24-27/h6-10,12-17,24-25H,4-5,11,18-23H2,1-3H3
InChIKeyFDQBPXFGFYDSSK-UHFFFAOYSA-N
XLogP6.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943290
methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943242
propan-2-yl 5-[4-[3-(4-chlorophenyl)phenyl]piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 90973274
propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91418187
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943243
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate
CID 142045206
ethyl 5-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183484
propyl 5-[4-[3-(3-methoxyphenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91481806
propyl 5-[4-[3-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91489162
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The IUPAC name of ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (CID 91085333) is ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.
What is the SMILES notation for ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The canonical SMILES for ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is CCOC(=O)C(CC)(CCCN1CCN(c2cccc(-c3cccc(C)c3)c2)CC1)c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The InChIKey is FDQBPXFGFYDSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-4-32(31(35)36-5-2,29-15-7-6-8-16-29)18-11-19-33-20-22-34(23-21-33)30-17-10-14-28(25-30)27-13-9-12-26(3)24-27/h6-10,12-17,24-25H,4-5,11,18-23H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate has a molecular weight of 484.68 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is sourced from PubChem (CID 91085333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).