(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone

C14H18BrNO3 — CID 114509849

IUPAC(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccc(Br)cc2O)CCC1O
InChIInChI=1S/C14H18BrNO3/c1-2-9-8-16(6-5-12(9)17)14(19)11-4-3-10(15)7-13(11)18/h3-4,7,9,12,17-18H,2,5-6,8H2,1H3
InChIKeyIWBDGISPUYHCBH-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.39
Rot. Bonds2

About (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone

(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone (PubChem CID 114509849) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
PubChem CID114509849
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccc(Br)cc2O)CCC1O
InChIInChI=1S/C14H18BrNO3/c1-2-9-8-16(6-5-12(9)17)14(19)11-4-3-10(15)7-13(11)18/h3-4,7,9,12,17-18H,2,5-6,8H2,1H3
InChIKeyIWBDGISPUYHCBH-UHFFFAOYSA-N
XLogP2.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone (CID 114509849) is (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone is CCC1CN(C(=O)c2ccc(Br)cc2O)CCC1O.
What is the InChIKey of (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IWBDGISPUYHCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-9-8-16(6-5-12(9)17)14(19)11-4-3-10(15)7-13(11)18/h3-4,7,9,12,17-18H,2,5-6,8H2,1H3.
What are the key properties of (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone?
(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 114509849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).