2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole

C13H17N3O — CID 116856332

IUPAC2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole
SMILESCc1nc2cc(C3(C)CNCCN3)ccc2o1
InChIInChI=1S/C13H17N3O/c1-9-16-11-7-10(3-4-12(11)17-9)13(2)8-14-5-6-15-13/h3-4,7,14-15H,5-6,8H2,1-2H3
InChIKeyWSUGLNAQEIZYCI-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.54
Rot. Bonds1

About 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole

2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole (PubChem CID 116856332) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole
PubChem CID116856332
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole
SMILESCc1nc2cc(C3(C)CNCCN3)ccc2o1
InChIInChI=1S/C13H17N3O/c1-9-16-11-7-10(3-4-12(11)17-9)13(2)8-14-5-6-15-13/h3-4,7,14-15H,5-6,8H2,1-2H3
InChIKeyWSUGLNAQEIZYCI-UHFFFAOYSA-N
XLogP1.54
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole (CID 116856332) is 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole is Cc1nc2cc(C3(C)CNCCN3)ccc2o1.
What is the InChIKey of 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole?
The InChIKey is WSUGLNAQEIZYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-16-11-7-10(3-4-12(11)17-9)13(2)8-14-5-6-15-13/h3-4,7,14-15H,5-6,8H2,1-2H3.
What are the key properties of 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole?
2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole has a molecular weight of 231.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpiperazin-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 116856332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).