2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole

C20H22N2O2 — CID 71891792

IUPAC2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole
SMILESCc1ccc(OC2CCN(c3nc4ccccc4o3)CC2)cc1C
InChIInChI=1S/C20H22N2O2/c1-14-7-8-17(13-15(14)2)23-16-9-11-22(12-10-16)20-21-18-5-3-4-6-19(18)24-20/h3-8,13,16H,9-12H2,1-2H3
InChIKeyDTEHYFKTOCPBBP-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.49
Rot. Bonds3

About 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole

2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole (PubChem CID 71891792) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole
PubChem CID71891792
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole
SMILESCc1ccc(OC2CCN(c3nc4ccccc4o3)CC2)cc1C
InChIInChI=1S/C20H22N2O2/c1-14-7-8-17(13-15(14)2)23-16-9-11-22(12-10-16)20-21-18-5-3-4-6-19(18)24-20/h3-8,13,16H,9-12H2,1-2H3
InChIKeyDTEHYFKTOCPBBP-UHFFFAOYSA-N
XLogP4.49
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole (CID 71891792) is 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole is Cc1ccc(OC2CCN(c3nc4ccccc4o3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is DTEHYFKTOCPBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-7-8-17(13-15(14)2)23-16-9-11-22(12-10-16)20-21-18-5-3-4-6-19(18)24-20/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole?
2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 322.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 71891792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).