(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone

C12H17BrN2O2 — CID 106853961

IUPAC(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccoc2Br)CCN1C
InChIInChI=1S/C12H17BrN2O2/c1-3-9-8-15(6-5-14(9)2)12(16)10-4-7-17-11(10)13/h4,7,9H,3,5-6,8H2,1-2H3
InChIKeyCMRMATJYIYTVQE-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.21
Rot. Bonds2

About (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone

(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone (PubChem CID 106853961) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
PubChem CID106853961
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccoc2Br)CCN1C
InChIInChI=1S/C12H17BrN2O2/c1-3-9-8-15(6-5-14(9)2)12(16)10-4-7-17-11(10)13/h4,7,9H,3,5-6,8H2,1-2H3
InChIKeyCMRMATJYIYTVQE-UHFFFAOYSA-N
XLogP2.21
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dibromophenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 107952420
(2-bromofuran-3-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 106853680
4-(2-bromofuran-3-carbonyl)-N-ethylpiperazine-1-carboxamide
CID 106853377
(2-bromofuran-3-yl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 106856247
(2-bromofuran-3-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 106854462
(2-amino-3-methylphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63602925
(2-amino-5-bromo-3-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63605142
(2-bromofuran-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 106852967
(4-aminophenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63603575
(2-bromofuran-3-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 106853905
(2-bromofuran-3-yl)-(3-hydroxy-4-methylpyrrolidin-1-yl)methanone
CID 131196683
1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 106853503

Frequently Asked Questions

What is the IUPAC name of (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone (CID 106853961) is (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone is CCC1CN(C(=O)c2ccoc2Br)CCN1C.
What is the InChIKey of (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The InChIKey is CMRMATJYIYTVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-9-8-15(6-5-14(9)2)12(16)10-4-7-17-11(10)13/h4,7,9H,3,5-6,8H2,1-2H3.
What are the key properties of (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone?
(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 106853961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).