3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole

C17H25N3O — CID 67518371

IUPAC3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole
SMILESCc1ccc2c(N3CCN(CC(C)(C)C)CC3)noc2c1
InChIInChI=1S/C17H25N3O/c1-13-5-6-14-15(11-13)21-18-16(14)20-9-7-19(8-10-20)12-17(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyYDSRKKQXXAYTFG-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.30
Rot. Bonds2

About 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole

3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole (PubChem CID 67518371) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole
PubChem CID67518371
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole
SMILESCc1ccc2c(N3CCN(CC(C)(C)C)CC3)noc2c1
InChIInChI=1S/C17H25N3O/c1-13-5-6-14-15(11-13)21-18-16(14)20-9-7-19(8-10-20)12-17(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyYDSRKKQXXAYTFG-UHFFFAOYSA-N
XLogP3.30
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole?
The IUPAC name of 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole (CID 67518371) is 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole?
The canonical SMILES for 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole is Cc1ccc2c(N3CCN(CC(C)(C)C)CC3)noc2c1.
What is the InChIKey of 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole?
The InChIKey is YDSRKKQXXAYTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13-5-6-14-15(11-13)21-18-16(14)20-9-7-19(8-10-20)12-17(2,3)4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole?
3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole has a molecular weight of 287.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-6-methyl-1,2-benzoxazole is sourced from PubChem (CID 67518371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).