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

C24H29BrN2O3 — CID 22675366

IUPAC3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)c1
InChIInChI=1S/C24H29BrN2O3/c1-26(2)24(28)19-5-3-4-17(12-19)6-9-27-10-7-18(8-11-27)13-20-14-22-23(15-21(20)25)30-16-29-22/h3-5,12,14-15,18H,6-11,13,16H2,1-2H3
InChIKeyKVDPSGQXSJKWPE-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.38
Rot. Bonds6

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

3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide (PubChem CID 22675366) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
PubChem CID22675366
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Name3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)c1
InChIInChI=1S/C24H29BrN2O3/c1-26(2)24(28)19-5-3-4-17(12-19)6-9-27-10-7-18(8-11-27)13-20-14-22-23(15-21(20)25)30-16-29-22/h3-5,12,14-15,18H,6-11,13,16H2,1-2H3
InChIKeyKVDPSGQXSJKWPE-UHFFFAOYSA-N
XLogP4.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
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]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide (CID 22675366) is 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(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]-N,N-dimethylbenzamide?
The InChIKey is KVDPSGQXSJKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-26(2)24(28)19-5-3-4-17(12-19)6-9-27-10-7-18(8-11-27)13-20-14-22-23(15-21(20)25)30-16-29-22/h3-5,12,14-15,18H,6-11,13,16H2,1-2H3.
What are the key properties of 3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide?
3-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide has a molecular weight of 473.41 g/mol, XLogP of 4.38, 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 22675366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).