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

C32H40N2O2 — CID 91415918

IUPACpropan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCc1ccccc1-c1cccc(N2CCN(CCCC(C)(C(=O)OC(C)C)c3ccccc3)CC2)c1
InChIInChI=1S/C32H40N2O2/c1-25(2)36-31(35)32(4,28-14-6-5-7-15-28)18-11-19-33-20-22-34(23-21-33)29-16-10-13-27(24-29)30-17-9-8-12-26(30)3/h5-10,12-17,24-25H,11,18-23H2,1-4H3
InChIKeyWKAQMWDOGYKARQ-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.47
Rot. Bonds9

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

propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (PubChem CID 91415918) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
PubChem CID91415918
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Namepropan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
SMILESCc1ccccc1-c1cccc(N2CCN(CCCC(C)(C(=O)OC(C)C)c3ccccc3)CC2)c1
InChIInChI=1S/C32H40N2O2/c1-25(2)36-31(35)32(4,28-14-6-5-7-15-28)18-11-19-33-20-22-34(23-21-33)29-16-10-13-27(24-29)30-17-9-8-12-26(30)3/h5-10,12-17,24-25H,11,18-23H2,1-4H3
InChIKeyWKAQMWDOGYKARQ-UHFFFAOYSA-N
XLogP6.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 90923403
propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943267
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
propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91418187
propan-2-yl 5-[4-[3-(4-chlorophenyl)phenyl]piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 90973274
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
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
ethyl 2-ethyl-5-[4-[3-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943290
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The IUPAC name of propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate (CID 91415918) is propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate.
What is the SMILES notation for propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The canonical SMILES for propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is Cc1ccccc1-c1cccc(N2CCN(CCCC(C)(C(=O)OC(C)C)c3ccccc3)CC2)c1.
What is the InChIKey of propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
The InChIKey is WKAQMWDOGYKARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-25(2)36-31(35)32(4,28-14-6-5-7-15-28)18-11-19-33-20-22-34(23-21-33)29-16-10-13-27(24-29)30-17-9-8-12-26(30)3/h5-10,12-17,24-25H,11,18-23H2,1-4H3.
What are the key properties of propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate?
propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate has a molecular weight of 484.68 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate is sourced from PubChem (CID 91415918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).