(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone

C17H24BrN2O3+ — CID 8850511

IUPAC(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C17H23BrN2O3/c1-22-13-4-5-16(18)15(11-13)17(21)20-8-6-19(7-9-20)12-14-3-2-10-23-14/h4-5,11,14H,2-3,6-10,12H2,1H3/p+1/t14-/m0/s1
InChIKeyWOQXWRAGODUJKV-AWEZNQCLSA-O
MW384.29 g/mol
LogP0.98
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 8850511) has the molecular formula C17H24BrN2O3+ and a molecular weight of 384.29 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone
PubChem CID8850511
Molecular FormulaC17H24BrN2O3+
Molecular Weight384.29 g/mol
Exact Mass383.10
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C17H23BrN2O3/c1-22-13-4-5-16(18)15(11-13)17(21)20-8-6-19(7-9-20)12-14-3-2-10-23-14/h4-5,11,14H,2-3,6-10,12H2,1H3/p+1/t14-/m0/s1
InChIKeyWOQXWRAGODUJKV-AWEZNQCLSA-O
XLogP0.98
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone (CID 8850511) is (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is WOQXWRAGODUJKV-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H23BrN2O3/c1-22-13-4-5-16(18)15(11-13)17(21)20-8-6-19(7-9-20)12-14-3-2-10-23-14/h4-5,11,14H,2-3,6-10,12H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 384.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8850511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).