1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone

C24H37BrN2O2 — CID 23029017

IUPAC1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(Br)c(CC2CCN(CCCC3CCN(C(C)=O)CC3)CC2)c1
InChIInChI=1S/C24H37BrN2O2/c1-3-29-23-6-7-24(25)22(18-23)17-21-8-13-26(14-9-21)12-4-5-20-10-15-27(16-11-20)19(2)28/h6-7,18,20-21H,3-5,8-17H2,1-2H3
InChIKeyJBFAFXWGWIYKOK-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.14
Rot. Bonds8

About 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone

1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone (PubChem CID 23029017) has the molecular formula C24H37BrN2O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
PubChem CID23029017
Molecular FormulaC24H37BrN2O2
Molecular Weight465.48 g/mol
Exact Mass464.20
IUPAC Name1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone
SMILESCCOc1ccc(Br)c(CC2CCN(CCCC3CCN(C(C)=O)CC3)CC2)c1
InChIInChI=1S/C24H37BrN2O2/c1-3-29-23-6-7-24(25)22(18-23)17-21-8-13-26(14-9-21)12-4-5-20-10-15-27(16-11-20)19(2)28/h6-7,18,20-21H,3-5,8-17H2,1-2H3
InChIKeyJBFAFXWGWIYKOK-UHFFFAOYSA-N
XLogP5.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone (CID 23029017) is 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone is CCOc1ccc(Br)c(CC2CCN(CCCC3CCN(C(C)=O)CC3)CC2)c1.
What is the InChIKey of 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
The InChIKey is JBFAFXWGWIYKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN2O2/c1-3-29-23-6-7-24(25)22(18-23)17-21-8-13-26(14-9-21)12-4-5-20-10-15-27(16-11-20)19(2)28/h6-7,18,20-21H,3-5,8-17H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone?
1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone has a molecular weight of 465.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23029017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).