2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide

C18H24BrN3O3 — CID 9453136

IUPAC2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(Cc2cc3c(cc2Br)OCCO3)CC1)NC1CC1
InChIInChI=1S/C18H24BrN3O3/c19-15-10-17-16(24-7-8-25-17)9-13(15)11-21-3-5-22(6-4-21)12-18(23)20-14-1-2-14/h9-10,14H,1-8,11-12H2,(H,20,23)
InChIKeyJOFZHQZVIOGRIE-UHFFFAOYSA-N
MW410.31 g/mol
LogP1.62
Rot. Bonds5

About 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide

2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide (PubChem CID 9453136) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
PubChem CID9453136
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(Cc2cc3c(cc2Br)OCCO3)CC1)NC1CC1
InChIInChI=1S/C18H24BrN3O3/c19-15-10-17-16(24-7-8-25-17)9-13(15)11-21-3-5-22(6-4-21)12-18(23)20-14-1-2-14/h9-10,14H,1-8,11-12H2,(H,20,23)
InChIKeyJOFZHQZVIOGRIE-UHFFFAOYSA-N
XLogP1.62
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide (CID 9453136) is 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide is O=C(CN1CCN(Cc2cc3c(cc2Br)OCCO3)CC1)NC1CC1.
What is the InChIKey of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide?
The InChIKey is JOFZHQZVIOGRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c19-15-10-17-16(24-7-8-25-17)9-13(15)11-21-3-5-22(6-4-21)12-18(23)20-14-1-2-14/h9-10,14H,1-8,11-12H2,(H,20,23).
What are the key properties of 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide?
2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide has a molecular weight of 410.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9453136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).