3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole

C20H23N3O — CID 18377472

IUPAC3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
SMILESc1ccc(CN2CCN(CCc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C20H23N3O/c1-2-6-17(7-3-1)16-23-14-12-22(13-15-23)11-10-19-18-8-4-5-9-20(18)24-21-19/h1-9H,10-16H2
InChIKeyYQALXDKUAIABMF-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.19
Rot. Bonds5

About 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole

3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole (PubChem CID 18377472) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
PubChem CID18377472
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
SMILESc1ccc(CN2CCN(CCc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C20H23N3O/c1-2-6-17(7-3-1)16-23-14-12-22(13-15-23)11-10-19-18-8-4-5-9-20(18)24-21-19/h1-9H,10-16H2
InChIKeyYQALXDKUAIABMF-UHFFFAOYSA-N
XLogP3.19
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,2-benzoxazole
CID 22989642
3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171997360
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
CID 67627939
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911
3-[(3-fluoroazetidin-1-yl)methyl]-1,2-benzoxazole
CID 171326457
5-chloro-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
CID 39097774
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379731

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole (CID 18377472) is 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole is c1ccc(CN2CCN(CCc3noc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole?
The InChIKey is YQALXDKUAIABMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-6-17(7-3-1)16-23-14-12-22(13-15-23)11-10-19-18-8-4-5-9-20(18)24-21-19/h1-9H,10-16H2.
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole?
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole has a molecular weight of 321.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole is sourced from PubChem (CID 18377472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).