1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

C25H30N2O5 — CID 134137191

IUPAC1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C25H30N2O5/c1-17(19-5-7-21-20(15-19)10-12-31-21)26(2)16-18-4-6-22(23(14-18)30-3)32-13-11-27-24(28)8-9-25(27)29/h4-7,14-15,17H,8-13,16H2,1-3H3/t17-/m0/s1
InChIKeyBSNWZBYWVSWGSR-KRWDZBQOSA-N
MW438.52 g/mol
LogP3.35
Rot. Bonds9

About 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 134137191) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID134137191
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C25H30N2O5/c1-17(19-5-7-21-20(15-19)10-12-31-21)26(2)16-18-4-6-22(23(14-18)30-3)32-13-11-27-24(28)8-9-25(27)29/h4-7,14-15,17H,8-13,16H2,1-3H3/t17-/m0/s1
InChIKeyBSNWZBYWVSWGSR-KRWDZBQOSA-N
XLogP3.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 134137191) is 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is BSNWZBYWVSWGSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17(19-5-7-21-20(15-19)10-12-31-21)26(2)16-18-4-6-22(23(14-18)30-3)32-13-11-27-24(28)8-9-25(27)29/h4-7,14-15,17H,8-13,16H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 438.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134137191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).