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

C16H21BrN2O2 — CID 6466812

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O2/c17-14-4-1-3-13(11-14)12-18-6-8-19(9-7-18)16(20)15-5-2-10-21-15/h1,3-4,11,15H,2,5-10,12H2
InChIKeyWIXJCKAGLDIUNL-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.27
Rot. Bonds3

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

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 6466812) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID6466812
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O2/c17-14-4-1-3-13(11-14)12-18-6-8-19(9-7-18)16(20)15-5-2-10-21-15/h1,3-4,11,15H,2,5-10,12H2
InChIKeyWIXJCKAGLDIUNL-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60605667
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19495754
2-chloro-N-(2-chlorophenyl)sulfonyl-N-[3-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
CID 170565465
[4-[3-(3-fluorophenyl)propyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110602338
[4-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 49229106
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 6466812) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is WIXJCKAGLDIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-14-4-1-3-13(11-14)12-18-6-8-19(9-7-18)16(20)15-5-2-10-21-15/h1,3-4,11,15H,2,5-10,12H2.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 353.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 6466812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).