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

C19H19BrN2O3 — CID 8596958

IUPAC[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C19H19BrN2O3/c20-16-11-18-17(24-13-25-18)10-15(16)12-21-6-8-22(9-7-21)19(23)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2
InChIKeySNBCRZRBHDYHIV-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.14
Rot. Bonds3

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

[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone (PubChem CID 8596958) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
PubChem CID8596958
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C19H19BrN2O3/c20-16-11-18-17(24-13-25-18)10-15(16)12-21-6-8-22(9-7-21)19(23)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2
InChIKeySNBCRZRBHDYHIV-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112840706
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 18135238
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 112803331
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone (CID 8596958) is [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is SNBCRZRBHDYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-16-11-18-17(24-13-25-18)10-15(16)12-21-6-8-22(9-7-21)19(23)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2.
What are the key properties of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone?
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 403.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 8596958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).