3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole

C22H34N2O3 — CID 71460941

IUPAC3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OCC(C)(C)C)c23)CC1
InChIInChI=1S/C22H34N2O3/c1-5-6-12-24-13-10-17(11-14-24)15-25-21-20-18(26-16-22(2,3)4)8-7-9-19(20)27-23-21/h7-9,17H,5-6,10-16H2,1-4H3
InChIKeyGIAFMALBXILRAW-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.14
Rot. Bonds8

About 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole

3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole (PubChem CID 71460941) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole
PubChem CID71460941
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OCC(C)(C)C)c23)CC1
InChIInChI=1S/C22H34N2O3/c1-5-6-12-24-13-10-17(11-14-24)15-25-21-20-18(26-16-22(2,3)4)8-7-9-19(20)27-23-21/h7-9,17H,5-6,10-16H2,1-4H3
InChIKeyGIAFMALBXILRAW-UHFFFAOYSA-N
XLogP5.14
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole?
The IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole (CID 71460941) is 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole?
The canonical SMILES for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole is CCCCN1CCC(COc2noc3cccc(OCC(C)(C)C)c23)CC1.
What is the InChIKey of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole?
The InChIKey is GIAFMALBXILRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-5-6-12-24-13-10-17(11-14-24)15-25-21-20-18(26-16-22(2,3)4)8-7-9-19(20)27-23-21/h7-9,17H,5-6,10-16H2,1-4H3.
What are the key properties of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole?
3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole has a molecular weight of 374.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2,2-dimethylpropoxy)-1,2-benzoxazole is sourced from PubChem (CID 71460941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).