1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one

C14H19BrN2O3 — CID 106853503

IUPAC1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccoc2Br)CC1
InChIInChI=1S/C14H19BrN2O3/c1-10(2)9-12(18)16-4-6-17(7-5-16)14(19)11-3-8-20-13(11)15/h3,8,10H,4-7,9H2,1-2H3
InChIKeyLKHFDGWAKFGHNR-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.37
Rot. Bonds3

About 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 106853503) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID106853503
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccoc2Br)CC1
InChIInChI=1S/C14H19BrN2O3/c1-10(2)9-12(18)16-4-6-17(7-5-16)14(19)11-3-8-20-13(11)15/h3,8,10H,4-7,9H2,1-2H3
InChIKeyLKHFDGWAKFGHNR-UHFFFAOYSA-N
XLogP2.37
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 106853497
4-(2-bromofuran-3-carbonyl)-N-ethylpiperazine-1-carboxamide
CID 106853377
1-(2-bromofuran-3-yl)-3-methylbutan-1-one
CID 106856556
(2-bromofuran-3-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 106853905
(2-bromofuran-3-yl)-(4-chloropiperidin-1-yl)methanone
CID 106856052
(2-bromofuran-3-yl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 106852804
2-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 106855786
(2-bromofuran-3-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 106853961
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404696
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800957
1-(2-bromofuran-3-carbonyl)piperidine-4-carbonitrile
CID 106852138

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one (CID 106853503) is 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2ccoc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is LKHFDGWAKFGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(2)9-12(18)16-4-6-17(7-5-16)14(19)11-3-8-20-13(11)15/h3,8,10H,4-7,9H2,1-2H3.
What are the key properties of 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 343.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 106853503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).