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

C22H26BrClN2O2 — CID 22675393

IUPAC3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
SMILESCOc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(N)=O)c3)CC2)c1
InChIInChI=1S/C22H26BrClN2O2/c1-28-20-2-3-21(23)17(14-20)10-15-4-7-26(8-5-15)9-6-16-11-18(22(25)27)13-19(24)12-16/h2-3,11-15H,4-10H2,1H3,(H2,25,27)
InChIKeyGZSZPVRMNWGEJF-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.71
Rot. Bonds7

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

3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide (PubChem CID 22675393) has the molecular formula C22H26BrClN2O2 and a molecular weight of 465.82 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
PubChem CID22675393
Molecular FormulaC22H26BrClN2O2
Molecular Weight465.82 g/mol
Exact Mass464.09
IUPAC Name3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
SMILESCOc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(N)=O)c3)CC2)c1
InChIInChI=1S/C22H26BrClN2O2/c1-28-20-2-3-21(23)17(14-20)10-15-4-7-26(8-5-15)9-6-16-11-18(22(25)27)13-19(24)12-16/h2-3,11-15H,4-10H2,1H3,(H2,25,27)
InChIKeyGZSZPVRMNWGEJF-UHFFFAOYSA-N
XLogP4.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide (CID 22675393) is 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide is COc1ccc(Br)c(CC2CCN(CCc3cc(Cl)cc(C(N)=O)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The InChIKey is GZSZPVRMNWGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O2/c1-28-20-2-3-21(23)17(14-20)10-15-4-7-26(8-5-15)9-6-16-11-18(22(25)27)13-19(24)12-16/h2-3,11-15H,4-10H2,1H3,(H2,25,27).
What are the key properties of 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide has a molecular weight of 465.82 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide is sourced from PubChem (CID 22675393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).