[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C20H23BrN2O3 — CID 998023

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C20H23BrN2O3/c1-25-18-11-16(12-19(13-18)26-2)20(24)23-8-6-22(7-9-23)14-15-4-3-5-17(21)10-15/h3-5,10-13H,6-9,14H2,1-2H3
InChIKeySACCPERDIALFMV-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.42
Rot. Bonds5

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 998023) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID998023
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C20H23BrN2O3/c1-25-18-11-16(12-19(13-18)26-2)20(24)23-8-6-22(7-9-23)14-15-4-3-5-17(21)10-15/h3-5,10-13H,6-9,14H2,1-2H3
InChIKeySACCPERDIALFMV-UHFFFAOYSA-N
XLogP3.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 998023) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is SACCPERDIALFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-25-18-11-16(12-19(13-18)26-2)20(24)23-8-6-22(7-9-23)14-15-4-3-5-17(21)10-15/h3-5,10-13H,6-9,14H2,1-2H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 419.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 998023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).