1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone

C19H21BrN2O4 — CID 39491697

IUPAC1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4/c1-2-25-15-5-3-14(4-6-15)13-18(23)21-9-11-22(12-10-21)19(24)16-7-8-17(20)26-16/h3-8H,2,9-13H2,1H3
InChIKeyGWHLAIPKXGTMPV-UHFFFAOYSA-N
MW421.29 g/mol
LogP2.97
Rot. Bonds5

About 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 39491697) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID39491697
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4/c1-2-25-15-5-3-14(4-6-15)13-18(23)21-9-11-22(12-10-21)19(24)16-7-8-17(20)26-16/h3-8H,2,9-13H2,1H3
InChIKeyGWHLAIPKXGTMPV-UHFFFAOYSA-N
XLogP2.97
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 39491697) is 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1.
What is the InChIKey of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is GWHLAIPKXGTMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-2-25-15-5-3-14(4-6-15)13-18(23)21-9-11-22(12-10-21)19(24)16-7-8-17(20)26-16/h3-8H,2,9-13H2,1H3.
What are the key properties of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 421.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 39491697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).