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

C13H17N3O — CID 79601557

IUPAC7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESCc1cccc2nc(CN3CCNCC3)oc12
InChIInChI=1S/C13H17N3O/c1-10-3-2-4-11-13(10)17-12(15-11)9-16-7-5-14-6-8-16/h2-4,14H,5-9H2,1H3
InChIKeyFJHSWQFKHWHJHS-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.54
Rot. Bonds2

About 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole

7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole (PubChem CID 79601557) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
PubChem CID79601557
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole
SMILESCc1cccc2nc(CN3CCNCC3)oc12
InChIInChI=1S/C13H17N3O/c1-10-3-2-4-11-13(10)17-12(15-11)9-16-7-5-14-6-8-16/h2-4,14H,5-9H2,1H3
InChIKeyFJHSWQFKHWHJHS-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

7-methyl-2-(piperidin-4-ylmethyl)-1,3-benzoxazole
CID 79608893
7-methyl-2-(2-piperidin-4-ylethyl)-1,3-benzoxazole
CID 79601759
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 83949516
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 65449608
5,6,7-trimethyl-2-[[4-[(5,6,7-trimethyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-benzoxazole
CID 21366171
2-methyl-1-(7-methyl-1,3-benzoxazol-2-yl)propan-2-amine
CID 79601565
2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 82510160
1-[(7-methyl-1,3-benzoxazol-2-yl)methyl]cyclopentan-1-amine
CID 79602491
4-methyl-2-(piperazin-1-ylmethyl)-1,3-oxazole
CID 82468370
2-(2-methoxyethyl)-7-piperazin-1-yl-1,3-benzoxazole
CID 82233075
4-(1,3-benzoxazol-2-ylmethyl)piperazin-2-one
CID 9348529
1-[(2-bromo-3-methylphenyl)methyl]piperazine
CID 83742586

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole (CID 79601557) is 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole is Cc1cccc2nc(CN3CCNCC3)oc12.
What is the InChIKey of 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is FJHSWQFKHWHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-2-4-11-13(10)17-12(15-11)9-16-7-5-14-6-8-16/h2-4,14H,5-9H2,1H3.
What are the key properties of 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole?
7-methyl-2-(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 7-methyl-2-(piperazin-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 79601557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).