propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate

C31H38N2O2 — CID 139943243

IUPACpropyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
SMILESCCCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-3-24-35-30(34)31(2,28-15-8-5-9-16-28)18-11-19-32-20-22-33(23-21-32)29-17-10-14-27(25-29)26-12-6-4-7-13-26/h4-10,12-17,25H,3,11,18-24H2,1-2H3
InChIKeyPBKXNZCETGMWCG-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.17
Rot. Bonds10

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

propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate (PubChem CID 139943243) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namepropyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
PubChem CID139943243
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Namepropyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
SMILESCCCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-3-24-35-30(34)31(2,28-15-8-5-9-16-28)18-11-19-32-20-22-33(23-21-32)29-17-10-14-27(25-29)26-12-6-4-7-13-26/h4-10,12-17,25H,3,11,18-24H2,1-2H3
InChIKeyPBKXNZCETGMWCG-UHFFFAOYSA-N
XLogP6.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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

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
propyl 5-[4-[3-(3-methoxyphenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91481806
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
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-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 90923403
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91085333
propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91415918
propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943267

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate?
The IUPAC name of propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate (CID 139943243) is propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate.
What is the SMILES notation for propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate?
The canonical SMILES for propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate is CCCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1)c1ccccc1.
What is the InChIKey of propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate?
The InChIKey is PBKXNZCETGMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-3-24-35-30(34)31(2,28-15-8-5-9-16-28)18-11-19-32-20-22-33(23-21-32)29-17-10-14-27(25-29)26-12-6-4-7-13-26/h4-10,12-17,25H,3,11,18-24H2,1-2H3.
What are the key properties of propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate?
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate has a molecular weight of 470.66 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 139943243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).