2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole

C13H17N3O — CID 82510160

IUPAC2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESCc1nc2c(CN3CCNCC3)cccc2o1
InChIInChI=1S/C13H17N3O/c1-10-15-13-11(3-2-4-12(13)17-10)9-16-7-5-14-6-8-16/h2-4,14H,5-9H2,1H3
InChIKeyXYLVBNKWGDGMNL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.54
Rot. Bonds2

About 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole

2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 82510160) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
PubChem CID82510160
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESCc1nc2c(CN3CCNCC3)cccc2o1
InChIInChI=1S/C13H17N3O/c1-10-15-13-11(3-2-4-12(13)17-10)9-16-7-5-14-6-8-16/h2-4,14H,5-9H2,1H3
InChIKeyXYLVBNKWGDGMNL-UHFFFAOYSA-N
XLogP1.54
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(2-ethylphenyl)methyl]piperazine
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1-[(3-methoxy-2-methylphenyl)methyl]piperazine
CID 83707267
3-bromo-7-(piperazin-1-ylmethyl)-2H-indazole
CID 117475753
2-cyclopropyl-4-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 117436564
1-[(4-methyl-3-pyridinyl)methyl]piperazine
CID 79002283
2-ethyl-6-(piperazin-1-ylmethyl)aniline
CID 82509243
7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 79601557
4-(piperazin-1-ylmethyl)-1H-indazole
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2-(2-methyl-1,3-benzoxazol-4-yl)ethanesulfonyl chloride
CID 84709935

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole (CID 82510160) is 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole is Cc1nc2c(CN3CCNCC3)cccc2o1.
What is the InChIKey of 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is XYLVBNKWGDGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-15-13-11(3-2-4-12(13)17-10)9-16-7-5-14-6-8-16/h2-4,14H,5-9H2,1H3.
What are the key properties of 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole?
2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 231.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 82510160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).