[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

C16H18BrN2O2+ — CID 4742822

IUPAC[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H17BrN2O2/c17-14-4-1-3-13(11-14)12-18-6-8-19(9-7-18)16(20)15-5-2-10-21-15/h1-5,10-11H,6-9,12H2/p+1
InChIKeyPYZZMAKGJFOWLT-UHFFFAOYSA-O
MW350.24 g/mol
LogP1.58
Rot. Bonds3

About [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 4742822) has the molecular formula C16H18BrN2O2+ and a molecular weight of 350.24 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID4742822
Molecular FormulaC16H18BrN2O2+
Molecular Weight350.24 g/mol
Exact Mass349.05
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H17BrN2O2/c17-14-4-1-3-13(11-14)12-18-6-8-19(9-7-18)16(20)15-5-2-10-21-15/h1-5,10-11H,6-9,12H2/p+1
InChIKeyPYZZMAKGJFOWLT-UHFFFAOYSA-O
XLogP1.58
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
[2-[(3-bromophenyl)methoxy]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 38909487
[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 9205251
N-(3,5-dichlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 4755786
N'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N-(2,6-diethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932704
[3-(3-bromophenyl)piperidin-1-yl]-(furan-2-yl)methanone
CID 84609797
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
[2-(3-bromophenyl)morpholin-4-yl]-(furan-2-yl)methanone
CID 110364402
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6945648
N-(4-acetamidophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932752

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 4742822) is [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CC[NH+](Cc2cccc(Br)c2)CC1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is PYZZMAKGJFOWLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17BrN2O2/c17-14-4-1-3-13(11-14)12-18-6-8-19(9-7-18)16(20)15-5-2-10-21-15/h1-5,10-11H,6-9,12H2/p+1.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 350.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 4742822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).