2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

C12H15N3O — CID 3794539

IUPAC2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILESCN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3
InChIKeyAQDIORAYAFJBDK-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.58
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

2-(4-methylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 3794539) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID3794539
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILESCN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3
InChIKeyAQDIORAYAFJBDK-UHFFFAOYSA-N
XLogP1.58
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methylbenzoxazole
CID 7225
L 696040
CID 131887
2-Aminobenzoxazole
CID 20707
1-(1,3-Benzoxazol-2-yl)guanidine
CID 222552
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239
Benzoxazole, 2-amino-5-fluoro-
CID 15516
N-methyl-1,3-benzoxazol-2-amine
CID 590605
4-Benzoxazo-2-yl-1,4-diazabicyclo[3.2.2]nonane
CID 9794818

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole (CID 3794539) is 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole is CN1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is AQDIORAYAFJBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
2-(4-methylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 217.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 3794539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).