2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

C20H28ClN3O3 — CID 154567328

IUPAC2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
SMILESCN(CCC(C)(C)O)C(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H28ClN3O3/c1-20(2,26)8-10-23(3)18(25)11-14-5-4-9-24(13-14)19-22-16-7-6-15(21)12-17(16)27-19/h6-7,12,14,26H,4-5,8-11,13H2,1-3H3
InChIKeyWTFBVAZPVWPJOI-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.71
Rot. Bonds6

About 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide (PubChem CID 154567328) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
PubChem CID154567328
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
SMILESCN(CCC(C)(C)O)C(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C20H28ClN3O3/c1-20(2,26)8-10-23(3)18(25)11-14-5-4-9-24(13-14)19-22-16-7-6-15(21)12-17(16)27-19/h6-7,12,14,26H,4-5,8-11,13H2,1-3H3
InChIKeyWTFBVAZPVWPJOI-UHFFFAOYSA-N
XLogP3.71
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide?
The IUPAC name of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide (CID 154567328) is 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide.
What is the SMILES notation for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide?
The canonical SMILES for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide is CN(CCC(C)(C)O)C(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide?
The InChIKey is WTFBVAZPVWPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-20(2,26)8-10-23(3)18(25)11-14-5-4-9-24(13-14)19-22-16-7-6-15(21)12-17(16)27-19/h6-7,12,14,26H,4-5,8-11,13H2,1-3H3.
What are the key properties of 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide?
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide has a molecular weight of 393.92 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide is sourced from PubChem (CID 154567328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).