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

C21H23BrN2O4 — CID 112840706

IUPAC[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)ccc1C
InChIInChI=1S/C21H23BrN2O4/c1-14-3-4-15(9-18(14)26-2)21(25)24-7-5-23(6-8-24)12-16-10-19-20(11-17(16)22)28-13-27-19/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKeyHSVXANLBZZRLRD-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.45
Rot. Bonds4

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

[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone (PubChem CID 112840706) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
PubChem CID112840706
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)ccc1C
InChIInChI=1S/C21H23BrN2O4/c1-14-3-4-15(9-18(14)26-2)21(25)24-7-5-23(6-8-24)12-16-10-19-20(11-17(16)22)28-13-27-19/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKeyHSVXANLBZZRLRD-UHFFFAOYSA-N
XLogP3.45
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone
CID 19333465
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 31362141
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
The IUPAC name of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone (CID 112840706) is [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
The canonical SMILES for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone is COc1cc(C(=O)N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)ccc1C.
What is the InChIKey of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
The InChIKey is HSVXANLBZZRLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14-3-4-15(9-18(14)26-2)21(25)24-7-5-23(6-8-24)12-16-10-19-20(11-17(16)22)28-13-27-19/h3-4,9-11H,5-8,12-13H2,1-2H3.
What are the key properties of [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone?
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone has a molecular weight of 447.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 112840706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).