3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide

C22H24BrClN2O3 — CID 22675359

IUPAC3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)c1
InChIInChI=1S/C22H24BrClN2O3/c23-19-12-21-20(28-13-29-21)11-16(19)7-14-1-4-26(5-2-14)6-3-15-8-17(22(25)27)10-18(24)9-15/h8-12,14H,1-7,13H2,(H2,25,27)
InChIKeyQLCYGQOZEZKSLT-UHFFFAOYSA-N
MW479.80 g/mol
LogP4.43
Rot. Bonds6

About 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide

3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide (PubChem CID 22675359) has the molecular formula C22H24BrClN2O3 and a molecular weight of 479.80 g/mol. Its IUPAC name is 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide.

Molecular Properties

Compound Name3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
PubChem CID22675359
Molecular FormulaC22H24BrClN2O3
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)c1
InChIInChI=1S/C22H24BrClN2O3/c23-19-12-21-20(28-13-29-21)11-16(19)7-14-1-4-26(5-2-14)6-3-15-8-17(22(25)27)10-18(24)9-15/h8-12,14H,1-7,13H2,(H2,25,27)
InChIKeyQLCYGQOZEZKSLT-UHFFFAOYSA-N
XLogP4.43
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The IUPAC name of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide (CID 22675359) is 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide.
What is the SMILES notation for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The canonical SMILES for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide is NC(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)c1.
What is the InChIKey of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The InChIKey is QLCYGQOZEZKSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN2O3/c23-19-12-21-20(28-13-29-21)11-16(19)7-14-1-4-26(5-2-14)6-3-15-8-17(22(25)27)10-18(24)9-15/h8-12,14H,1-7,13H2,(H2,25,27).
What are the key properties of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide has a molecular weight of 479.80 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide is sourced from PubChem (CID 22675359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).