benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate

C26H34BrN3O2 — CID 168791869

IUPACbenzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
SMILESO=C(CC(CN1CCN(c2ccc(Br)cc2)CC1)N1CCCCC1)OCc1ccccc1
InChIInChI=1S/C26H34BrN3O2/c27-23-9-11-24(12-10-23)30-17-15-28(16-18-30)20-25(29-13-5-2-6-14-29)19-26(31)32-21-22-7-3-1-4-8-22/h1,3-4,7-12,25H,2,5-6,13-21H2
InChIKeyOLFWGZLWGLVEPB-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.56
Rot. Bonds8

About benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate

benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate (PubChem CID 168791869) has the molecular formula C26H34BrN3O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
PubChem CID168791869
Molecular FormulaC26H34BrN3O2
Molecular Weight500.48 g/mol
Exact Mass499.18
IUPAC Namebenzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
SMILESO=C(CC(CN1CCN(c2ccc(Br)cc2)CC1)N1CCCCC1)OCc1ccccc1
InChIInChI=1S/C26H34BrN3O2/c27-23-9-11-24(12-10-23)30-17-15-28(16-18-30)20-25(29-13-5-2-6-14-29)19-26(31)32-21-22-7-3-1-4-8-22/h1,3-4,7-12,25H,2,5-6,13-21H2
InChIKeyOLFWGZLWGLVEPB-UHFFFAOYSA-N
XLogP4.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-(4-phenylpiperazin-1-yl)butanoate
CID 168791917
butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791951
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
CID 175903513
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
benzyl 4-bromo-2-piperidin-1-ylbenzoate
CID 155908751
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
The IUPAC name of benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate (CID 168791869) is benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate.
What is the SMILES notation for benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
The canonical SMILES for benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate is O=C(CC(CN1CCN(c2ccc(Br)cc2)CC1)N1CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
The InChIKey is OLFWGZLWGLVEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O2/c27-23-9-11-24(12-10-23)30-17-15-28(16-18-30)20-25(29-13-5-2-6-14-29)19-26(31)32-21-22-7-3-1-4-8-22/h1,3-4,7-12,25H,2,5-6,13-21H2.
What are the key properties of benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate?
benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate has a molecular weight of 500.48 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-bromophenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate is sourced from PubChem (CID 168791869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).