[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate

C29H34N2O2 — CID 3073540

IUPAC[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
SMILESCCC(=O)OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H34N2O2/c1-2-28(32)33-27(24-12-6-3-7-13-24)18-19-30-20-22-31(23-21-30)29(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27,29H,2,18-23H2,1H3
InChIKeyKYZDOONPMHFTHG-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.48
Rot. Bonds9

About [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate

[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate (PubChem CID 3073540) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
PubChem CID3073540
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
SMILESCCC(=O)OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H34N2O2/c1-2-28(32)33-27(24-12-6-3-7-13-24)18-19-30-20-22-31(23-21-30)29(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27,29H,2,18-23H2,1H3
InChIKeyKYZDOONPMHFTHG-UHFFFAOYSA-N
XLogP5.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-butylpiperazine
CID 13416419
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate?
The IUPAC name of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate (CID 3073540) is [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate.
What is the SMILES notation for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate?
The canonical SMILES for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate is CCC(=O)OC(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate?
The InChIKey is KYZDOONPMHFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-2-28(32)33-27(24-12-6-3-7-13-24)18-19-30-20-22-31(23-21-30)29(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27,29H,2,18-23H2,1H3.
What are the key properties of [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate?
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate has a molecular weight of 442.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate is sourced from PubChem (CID 3073540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).