[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone

C12H17BrN2O2 — CID 80660536

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C12H17BrN2O2/c1-10-11(2-9-17-10)12(16)15-7-5-14(4-3-13)6-8-15/h2,9H,3-8H2,1H3
InChIKeySBNZQLKVXQLMSP-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.74
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 80660536) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID80660536
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C12H17BrN2O2/c1-10-11(2-9-17-10)12(16)15-7-5-14(4-3-13)6-8-15/h2,9H,3-8H2,1H3
InChIKeySBNZQLKVXQLMSP-UHFFFAOYSA-N
XLogP1.74
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propanoate
CID 56798003
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 95312025
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700857
(2-methylfuran-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47024442
2,2-dimethyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021630
N-cyclopropyl-2-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]acetamide
CID 31427575
[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817175
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 43252022

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone (CID 80660536) is [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is SBNZQLKVXQLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-10-11(2-9-17-10)12(16)15-7-5-14(4-3-13)6-8-15/h2,9H,3-8H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 80660536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).