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

C31H38N2O3 — CID 139943242

IUPACmethyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCC(CCCN1CCN(c2cccc(-c3ccc(OC)cc3)c2)CC1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C31H38N2O3/c1-4-31(30(34)36-3,27-11-6-5-7-12-27)18-9-19-32-20-22-33(23-21-32)28-13-8-10-26(24-28)25-14-16-29(35-2)17-15-25/h5-8,10-17,24H,4,9,18-23H2,1-3H3
InChIKeyQJEXISIYKDWERN-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.79
Rot. Bonds10

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

methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (PubChem CID 139943242) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
PubChem CID139943242
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Namemethyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCC(CCCN1CCN(c2cccc(-c3ccc(OC)cc3)c2)CC1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C31H38N2O3/c1-4-31(30(34)36-3,27-11-6-5-7-12-27)18-9-19-32-20-22-33(23-21-32)28-13-8-10-26(24-28)25-14-16-29(35-2)17-15-25/h5-8,10-17,24H,4,9,18-23H2,1-3H3
InChIKeyQJEXISIYKDWERN-UHFFFAOYSA-N
XLogP5.79
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91085333
propan-2-yl 5-[4-[3-(4-chlorophenyl)phenyl]piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 90973274
propyl 5-[4-[3-(3-methoxyphenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91481806
ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943290
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
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
propyl 5-[4-[3-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91489162
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
propan-2-yl 2-ethyl-5-[4-[4-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 90947905
ethyl 5-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183484
propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91259463

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The IUPAC name of methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (CID 139943242) is methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.
What is the SMILES notation for methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The canonical SMILES for methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is CCC(CCCN1CCN(c2cccc(-c3ccc(OC)cc3)c2)CC1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The InChIKey is QJEXISIYKDWERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-4-31(30(34)36-3,27-11-6-5-7-12-27)18-9-19-32-20-22-33(23-21-32)28-13-8-10-26(24-28)25-14-16-29(35-2)17-15-25/h5-8,10-17,24H,4,9,18-23H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate has a molecular weight of 486.66 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is sourced from PubChem (CID 139943242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).