(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone

C18H17BrN2O3 — CID 167956101

IUPAC(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(Br)c2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H17BrN2O3/c19-15-10-13(11-16-17(15)24-12-23-16)18(22)21-8-6-20(7-9-21)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2
InChIKeyUILMUZRGDKGOSU-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.14
Rot. Bonds2

About (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone

(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 167956101) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID167956101
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(Br)c2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H17BrN2O3/c19-15-10-13(11-16-17(15)24-12-23-16)18(22)21-8-6-20(7-9-21)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2
InChIKeyUILMUZRGDKGOSU-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110853146
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone (CID 167956101) is (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone is O=C(c1cc(Br)c2c(c1)OCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is UILMUZRGDKGOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c19-15-10-13(11-16-17(15)24-12-23-16)18(22)21-8-6-20(7-9-21)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2.
What are the key properties of (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone?
(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 389.25 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 167956101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).