1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C14H19BrN2O3 — CID 39492865

IUPAC1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)13(19)17-8-6-16(7-9-17)12(18)10-4-5-11(15)20-10/h4-5H,6-9H2,1-3H3
InChIKeyNUTXFFLDPDHRCC-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.37
Rot. Bonds1

About 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 39492865) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID39492865
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C14H19BrN2O3/c1-14(2,3)13(19)17-8-6-16(7-9-17)12(18)10-4-5-11(15)20-10/h4-5H,6-9H2,1-3H3
InChIKeyNUTXFFLDPDHRCC-UHFFFAOYSA-N
XLogP2.37
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromofuran-2-carbonyl)-N-tert-butylpiperazine-1-carboxamide
CID 110812215
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866
1-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 78852997
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110814815
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 106839225
(5-bromofuran-2-yl)-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26750377
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
1-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]ethanone
CID 84581067
1-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021600

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 39492865) is 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NUTXFFLDPDHRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(2,3)13(19)17-8-6-16(7-9-17)12(18)10-4-5-11(15)20-10/h4-5H,6-9H2,1-3H3.
What are the key properties of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 343.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 39492865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).