5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one

C21H26N2O3 — CID 11760018

IUPAC5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1
InChIInChI=1S/C21H26N2O3/c1-25-20-5-3-2-4-18(20)23-13-11-22(12-14-23)10-8-16-6-7-19-17(21(16)24)9-15-26-19/h2-5,9,15-16H,6-8,10-14H2,1H3
InChIKeyISMVUGWKBNSWMT-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.25
Rot. Bonds5

About 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one

5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 11760018) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID11760018
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1
InChIInChI=1S/C21H26N2O3/c1-25-20-5-3-2-4-18(20)23-13-11-22(12-14-23)10-8-16-6-7-19-17(21(16)24)9-15-26-19/h2-5,9,15-16H,6-8,10-14H2,1H3
InChIKeyISMVUGWKBNSWMT-UHFFFAOYSA-N
XLogP3.25
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 11760018) is 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one is COc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1.
What is the InChIKey of 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is ISMVUGWKBNSWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-20-5-3-2-4-18(20)23-13-11-22(12-14-23)10-8-16-6-7-19-17(21(16)24)9-15-26-19/h2-5,9,15-16H,6-8,10-14H2,1H3.
What are the key properties of 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 354.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 11760018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).