(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C18H21BrN3O2+ — CID 9226727

IUPAC(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H20BrN3O2/c1-24-17-3-2-15(12-16(17)19)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyYOSSJBLBUZMPRK-UHFFFAOYSA-O
MW391.29 g/mol
LogP1.39
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226727) has the molecular formula C18H21BrN3O2+ and a molecular weight of 391.29 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226727
Molecular FormulaC18H21BrN3O2+
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H20BrN3O2/c1-24-17-3-2-15(12-16(17)19)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyYOSSJBLBUZMPRK-UHFFFAOYSA-O
XLogP1.39
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443
[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6967992
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226727) is (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is COc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is YOSSJBLBUZMPRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20BrN3O2/c1-24-17-3-2-15(12-16(17)19)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 391.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).