2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide

C18H26BrN3O3 — CID 112803331

IUPAC2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C18H26BrN3O3/c1-3-22(4-2)18(23)12-21-7-5-20(6-8-21)11-14-9-16-17(10-15(14)19)25-13-24-16/h9-10H,3-8,11-13H2,1-2H3
InChIKeyXFFUMAMAVRBMJA-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.16
Rot. Bonds6

About 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide

2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide (PubChem CID 112803331) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
PubChem CID112803331
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C18H26BrN3O3/c1-3-22(4-2)18(23)12-21-7-5-20(6-8-21)11-14-9-16-17(10-15(14)19)25-13-24-16/h9-10H,3-8,11-13H2,1-2H3
InChIKeyXFFUMAMAVRBMJA-UHFFFAOYSA-N
XLogP2.16
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]-N,N-diethylacetamide
CID 14434735
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
N,N-diethyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 78788102
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
2-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 78827696
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 112826186
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112840706
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
CID 94162915
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
CID 121002967
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide (CID 112803331) is 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCN(Cc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
The InChIKey is XFFUMAMAVRBMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-3-22(4-2)18(23)12-21-7-5-20(6-8-21)11-14-9-16-17(10-15(14)19)25-13-24-16/h9-10H,3-8,11-13H2,1-2H3.
What are the key properties of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide has a molecular weight of 412.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 112803331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).