3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide

C24H31BrN2O2 — CID 10115412

IUPAC3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CCc3cccc(C(N)=O)c3)CC2)c1
InChIInChI=1S/C24H31BrN2O2/c1-17(2)29-22-6-7-23(25)21(16-22)15-19-9-12-27(13-10-19)11-8-18-4-3-5-20(14-18)24(26)28/h3-7,14,16-17,19H,8-13,15H2,1-2H3,(H2,26,28)
InChIKeyMINNSECCSRKJLI-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.83
Rot. Bonds8

About 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide

3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide (PubChem CID 10115412) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
PubChem CID10115412
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Name3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CCc3cccc(C(N)=O)c3)CC2)c1
InChIInChI=1S/C24H31BrN2O2/c1-17(2)29-22-6-7-23(25)21(16-22)15-19-9-12-27(13-10-19)11-8-18-4-3-5-20(14-18)24(26)28/h3-7,14,16-17,19H,8-13,15H2,1-2H3,(H2,26,28)
InChIKeyMINNSECCSRKJLI-UHFFFAOYSA-N
XLogP4.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.83
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-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide (CID 10115412) is 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide is CC(C)Oc1ccc(Br)c(CC2CCN(CCc3cccc(C(N)=O)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
The InChIKey is MINNSECCSRKJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-17(2)29-22-6-7-23(25)21(16-22)15-19-9-12-27(13-10-19)11-8-18-4-3-5-20(14-18)24(26)28/h3-7,14,16-17,19H,8-13,15H2,1-2H3,(H2,26,28).
What are the key properties of 3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide?
3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide has a molecular weight of 459.43 g/mol, XLogP of 4.83, 8 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-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 10115412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).