2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide

C17H24BrN3O3+2 — CID 9453133

IUPAC2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cc3c(cc2Br)OCO3)CC1)NC1CC1
InChIInChI=1S/C17H22BrN3O3/c18-14-8-16-15(23-11-24-16)7-12(14)9-20-3-5-21(6-4-20)10-17(22)19-13-1-2-13/h7-8,13H,1-6,9-11H2,(H,19,22)/p+2
InChIKeyHFCHEIBFJSUWHL-UHFFFAOYSA-P
MW398.30 g/mol
LogP-1.26
Rot. Bonds5

About 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide

2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide (PubChem CID 9453133) has the molecular formula C17H24BrN3O3+2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
PubChem CID9453133
Molecular FormulaC17H24BrN3O3+2
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cc3c(cc2Br)OCO3)CC1)NC1CC1
InChIInChI=1S/C17H22BrN3O3/c18-14-8-16-15(23-11-24-16)7-12(14)9-20-3-5-21(6-4-20)10-17(22)19-13-1-2-13/h7-8,13H,1-6,9-11H2,(H,19,22)/p+2
InChIKeyHFCHEIBFJSUWHL-UHFFFAOYSA-P
XLogP-1.26
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide (CID 9453133) is 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide is O=C(C[NH+]1CC[NH+](Cc2cc3c(cc2Br)OCO3)CC1)NC1CC1.
What is the InChIKey of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
The InChIKey is HFCHEIBFJSUWHL-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H22BrN3O3/c18-14-8-16-15(23-11-24-16)7-12(14)9-20-3-5-21(6-4-20)10-17(22)19-13-1-2-13/h7-8,13H,1-6,9-11H2,(H,19,22)/p+2.
What are the key properties of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide has a molecular weight of 398.30 g/mol, XLogP of -1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9453133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).