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

C24H28BrClN2O3 — CID 87796340

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

3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (PubChem CID 87796340) has the molecular formula C24H28BrClN2O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
• PubChem CID: 87796340
• Molecular Formula: C24H28BrClN2O3
• Molecular Weight: 507.86 g/mol
• Exact Mass: 506.10
• IUPAC Name: 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)c1
• InChI: InChI=1S/C24H28BrClN2O3/c1-27(2)24(29)19-10-17(11-20(26)12-19)5-8-28-6-3-16(4-7-28)9-18-13-22-23(14-21(18)25)31-15-30-22/h10-14,16H,3-9,15H2,1-2H3
• InChIKey: MDFDIPCXLIPPQL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.86
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-chloro-N,N-dimethylbenzamide?

The IUPAC name of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (CID 87796340) is 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?

The canonical SMILES for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is CN(C)C(=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-chloro-N,N-dimethylbenzamide?

The InChIKey is MDFDIPCXLIPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2O3/c1-27(2)24(29)19-10-17(11-20(26)12-19)5-8-28-6-3-16(4-7-28)9-18-13-22-23(14-21(18)25)31-15-30-22/h10-14,16H,3-9,15H2,1-2H3.

What are the key properties of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?

3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide has a molecular weight of 507.86 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 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-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 87796340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).