[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

C18H22BrN2O4+ — CID 9205251

IUPAC[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[NH+](C[C@H](O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H21BrN2O4/c19-14-3-5-16(6-4-14)25-13-15(22)12-20-7-9-21(10-8-20)18(23)17-2-1-11-24-17/h1-6,11,15,22H,7-10,12-13H2/p+1/t15-/m0/s1
InChIKeyUXRJPJQVDRXLGK-HNNXBMFYSA-O
MW410.29 g/mol
LogP0.82
Rot. Bonds6

About [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 9205251) has the molecular formula C18H22BrN2O4+ and a molecular weight of 410.29 g/mol. Its IUPAC name is [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID9205251
Molecular FormulaC18H22BrN2O4+
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Name[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[NH+](C[C@H](O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H21BrN2O4/c19-14-3-5-16(6-4-14)25-13-15(22)12-20-7-9-21(10-8-20)18(23)17-2-1-11-24-17/h1-6,11,15,22H,7-10,12-13H2/p+1/t15-/m0/s1
InChIKeyUXRJPJQVDRXLGK-HNNXBMFYSA-O
XLogP0.82
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
2-[4-(4-bromophenyl)phenoxy]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 17471869
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
[4-(furan-2-carbonyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 38911250
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
CID 7176533
N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 6966060

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 9205251) is [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CC[NH+](C[C@H](O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is UXRJPJQVDRXLGK-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H21BrN2O4/c19-14-3-5-16(6-4-14)25-13-15(22)12-20-7-9-21(10-8-20)18(23)17-2-1-11-24-17/h1-6,11,15,22H,7-10,12-13H2/p+1/t15-/m0/s1.
What are the key properties of [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 410.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 9205251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).