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

C24H28BrClN2O3 — CID 22675360

IUPAC4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)cc1Cl
InChIInChI=1S/C24H28BrClN2O3/c1-27(2)24(29)19-4-3-16(12-21(19)26)5-8-28-9-6-17(7-10-28)11-18-13-22-23(14-20(18)25)31-15-30-22/h3-4,12-14,17H,5-11,15H2,1-2H3
InChIKeyKSYHOAHIECPCSU-UHFFFAOYSA-N
MW507.86 g/mol
LogP5.03
Rot. Bonds6

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

4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 22675360) has the molecular formula C24H28BrClN2O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
PubChem CID22675360
Molecular FormulaC24H28BrClN2O3
Molecular Weight507.86 g/mol
Exact Mass506.10
IUPAC Name4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)cc1Cl
InChIInChI=1S/C24H28BrClN2O3/c1-27(2)24(29)19-4-3-16(12-21(19)26)5-8-28-9-6-17(7-10-28)11-18-13-22-23(14-20(18)25)31-15-30-22/h3-4,12-14,17H,5-11,15H2,1-2H3
InChIKeyKSYHOAHIECPCSU-UHFFFAOYSA-N
XLogP5.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.86
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide (CID 22675360) is 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CCN2CCC(Cc3cc4c(cc3Br)OCO4)CC2)cc1Cl.
What is the InChIKey of 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is KSYHOAHIECPCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2O3/c1-27(2)24(29)19-4-3-16(12-21(19)26)5-8-28-9-6-17(7-10-28)11-18-13-22-23(14-20(18)25)31-15-30-22/h3-4,12-14,17H,5-11,15H2,1-2H3.
What are the key properties of 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide?
4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-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 4-[2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]ethyl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 22675360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).