propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate

C31H38N2O2 — CID 139943267

IUPACpropan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
SMILESCC(C)OC(=O)C(C)(CCCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-25(2)35-30(34)31(3,28-13-8-5-9-14-28)19-10-20-32-21-23-33(24-22-32)29-17-15-27(16-18-29)26-11-6-4-7-12-26/h4-9,11-18,25H,10,19-24H2,1-3H3
InChIKeyWSOHJBXHKUECAA-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.17
Rot. Bonds9

About propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate

propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate (PubChem CID 139943267) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
PubChem CID139943267
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Namepropan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
SMILESCC(C)OC(=O)C(C)(CCCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-25(2)35-30(34)31(3,28-13-8-5-9-14-28)19-10-20-32-21-23-33(24-22-32)29-17-15-27(16-18-29)26-11-6-4-7-12-26/h4-9,11-18,25H,10,19-24H2,1-3H3
InChIKeyWSOHJBXHKUECAA-UHFFFAOYSA-N
XLogP6.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
propan-2-yl 2-ethyl-5-[4-[4-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 90947905
propan-2-yl 2-ethyl-2-phenyl-5-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91259463
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
propan-2-yl 5-[4-(4-chlorophenyl)piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 139943299
methyl 2-methyl-2-phenyl-5-[4-(4-pyridin-2-ylphenyl)piperazin-1-yl]pentanoate
CID 70150689
propan-2-yl 5-[4-[3-(4-chlorophenyl)phenyl]piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 90973274
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943243
propyl 5-[4-[4-(2-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 139943265
propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91418187
propyl 5-[4-[3-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91489162

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate?
The IUPAC name of propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate (CID 139943267) is propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate.
What is the SMILES notation for propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate?
The canonical SMILES for propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate is CC(C)OC(=O)C(C)(CCCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1.
What is the InChIKey of propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate?
The InChIKey is WSOHJBXHKUECAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-25(2)35-30(34)31(3,28-13-8-5-9-14-28)19-10-20-32-21-23-33(24-22-32)29-17-15-27(16-18-29)26-11-6-4-7-12-26/h4-9,11-18,25H,10,19-24H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate?
propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate has a molecular weight of 470.66 g/mol, XLogP of 6.17, 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-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 139943267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).