[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone

C21H26BrN2O4+ — CID 4754464

IUPAC[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1Br
InChIInChI=1S/C21H25BrN2O4/c1-26-18-8-7-15(13-17(18)22)14-23-9-11-24(12-10-23)21(25)16-5-4-6-19(27-2)20(16)28-3/h4-8,13H,9-12,14H2,1-3H3/p+1
InChIKeyYQCBMTCKIPSQDA-UHFFFAOYSA-O
MW450.35 g/mol
LogP2.02
Rot. Bonds6

About [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 4754464) has the molecular formula C21H26BrN2O4+ and a molecular weight of 450.35 g/mol. Its IUPAC name is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID4754464
Molecular FormulaC21H26BrN2O4+
Molecular Weight450.35 g/mol
Exact Mass449.11
IUPAC Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1Br
InChIInChI=1S/C21H25BrN2O4/c1-26-18-8-7-15(13-17(18)22)14-23-9-11-24(12-10-23)21(25)16-5-4-6-19(27-2)20(16)28-3/h4-8,13H,9-12,14H2,1-3H3/p+1
InChIKeyYQCBMTCKIPSQDA-UHFFFAOYSA-O
XLogP2.02
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7459902
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4752439
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7344591
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 4754464) is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1Br.
What is the InChIKey of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is YQCBMTCKIPSQDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN2O4/c1-26-18-8-7-15(13-17(18)22)14-23-9-11-24(12-10-23)21(25)16-5-4-6-19(27-2)20(16)28-3/h4-8,13H,9-12,14H2,1-3H3/p+1.
What are the key properties of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone?
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 450.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 4754464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).