2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one

C21H27N3O5 — CID 110221640

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCCC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(O)(Cn2ccnc2C)CC1
InChIInChI=1S/C21H27N3O5/c1-3-17(29-16-4-5-18-19(12-16)28-14-27-18)20(25)23-9-6-21(26,7-10-23)13-24-11-8-22-15(24)2/h4-5,8,11-12,17,26H,3,6-7,9-10,13-14H2,1-2H3
InChIKeyMXXXFSWMKGUPLF-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.13
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one

2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 110221640) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID110221640
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCCC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(O)(Cn2ccnc2C)CC1
InChIInChI=1S/C21H27N3O5/c1-3-17(29-16-4-5-18-19(12-16)28-14-27-18)20(25)23-9-6-21(26,7-10-23)13-24-11-8-22-15(24)2/h4-5,8,11-12,17,26H,3,6-7,9-10,13-14H2,1-2H3
InChIKeyMXXXFSWMKGUPLF-UHFFFAOYSA-N
XLogP2.13
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one (CID 110221640) is 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one is CCC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(O)(Cn2ccnc2C)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is MXXXFSWMKGUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-17(29-16-4-5-18-19(12-16)28-14-27-18)20(25)23-9-6-21(26,7-10-23)13-24-11-8-22-15(24)2/h4-5,8,11-12,17,26H,3,6-7,9-10,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one?
2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 401.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110221640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).