1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole

C17H19N3O — CID 39097852

IUPAC1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole
SMILESc1ccc2c(c1)ccc1onc(CCN3CCNCC3)c12
InChIInChI=1S/C17H19N3O/c1-2-4-14-13(3-1)5-6-16-17(14)15(19-21-16)7-10-20-11-8-18-9-12-20/h1-6,18H,7-12H2
InChIKeyBCUIGUDOYGLVJQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.43
Rot. Bonds3

About 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole

1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole (PubChem CID 39097852) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole.

Molecular Properties

Compound Name1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole
PubChem CID39097852
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole
SMILESc1ccc2c(c1)ccc1onc(CCN3CCNCC3)c12
InChIInChI=1S/C17H19N3O/c1-2-4-14-13(3-1)5-6-16-17(14)15(19-21-16)7-10-20-11-8-18-9-12-20/h1-6,18H,7-12H2
InChIKeyBCUIGUDOYGLVJQ-UHFFFAOYSA-N
XLogP2.43
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
CID 39097774
5-chloro-4,6-dimethyl-3-(2-piperazin-1-ylethyl)-1,2-benzoxazole
CID 39097785
2-(2-piperazin-1-ylethyl)-3H-benzo[e]benzimidazole
CID 86158604
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
CID 18377472
2-(1,2-benzoxazol-3-yl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394354
3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,2-benzoxazole
CID 22989642
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
1-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82263022
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
3-(3-piperazin-1-ylpropyl)isoquinoline
CID 170868308
4-(piperazin-1-ylmethyl)isoquinoline
CID 84791624
5-naphthalen-2-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 42879628

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole?
The IUPAC name of 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole (CID 39097852) is 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole.
What is the SMILES notation for 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole?
The canonical SMILES for 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole is c1ccc2c(c1)ccc1onc(CCN3CCNCC3)c12.
What is the InChIKey of 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole?
The InChIKey is BCUIGUDOYGLVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-4-14-13(3-1)5-6-16-17(14)15(19-21-16)7-10-20-11-8-18-9-12-20/h1-6,18H,7-12H2.
What are the key properties of 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole?
1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole has a molecular weight of 281.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperazin-1-ylethyl)benzo[e][1,2]benzoxazole is sourced from PubChem (CID 39097852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).