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

C32H40N2O2 — CID 91418187

IUPACpropyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3ccc(C)cc3)c2)CC1)c1ccccc1
InChIInChI=1S/C32H40N2O2/c1-4-24-36-31(35)32(3,29-11-6-5-7-12-29)18-9-19-33-20-22-34(23-21-33)30-13-8-10-28(25-30)27-16-14-26(2)15-17-27/h5-8,10-17,25H,4,9,18-24H2,1-3H3
InChIKeyYSSFRDZVTKPAKN-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.48
Rot. Bonds10

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

propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (PubChem CID 91418187) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.

Molecular Properties

Compound Namepropyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
PubChem CID91418187
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Namepropyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCCCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3ccc(C)cc3)c2)CC1)c1ccccc1
InChIInChI=1S/C32H40N2O2/c1-4-24-36-31(35)32(3,29-11-6-5-7-12-29)18-9-19-33-20-22-34(23-21-33)30-13-8-10-28(25-30)27-16-14-26(2)15-17-27/h5-8,10-17,25H,4,9,18-24H2,1-3H3
InChIKeyYSSFRDZVTKPAKN-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

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
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
propyl 5-[4-[3-(3-methoxyphenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91481806
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
propyl 5-[4-[4-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 139943265
ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91085333
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943242
propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 90923403
propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91415918

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The IUPAC name of propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (CID 91418187) is propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.
What is the SMILES notation for propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The canonical SMILES for propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is CCCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3ccc(C)cc3)c2)CC1)c1ccccc1.
What is the InChIKey of propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The InChIKey is YSSFRDZVTKPAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-4-24-36-31(35)32(3,29-11-6-5-7-12-29)18-9-19-33-20-22-34(23-21-33)30-13-8-10-28(25-30)27-16-14-26(2)15-17-27/h5-8,10-17,25H,4,9,18-24H2,1-3H3.
What are the key properties of propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
propyl 2-methyl-5-[4-[3-(4-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 propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is sourced from PubChem (CID 91418187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).