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

C28H36N2O5 — CID 134135177

IUPAC1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(C)C(CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C28H36N2O5/c1-19(2)15-23(21-6-8-24-22(17-21)11-13-34-24)29(3)18-20-5-7-25(26(16-20)33-4)35-14-12-30-27(31)9-10-28(30)32/h5-8,16-17,19,23H,9-15,18H2,1-4H3
InChIKeyKARPJIIDJPEDOK-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.38
Rot. Bonds11

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

1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 134135177) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID134135177
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(CN(C)C(CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C28H36N2O5/c1-19(2)15-23(21-6-8-24-22(17-21)11-13-34-24)29(3)18-20-5-7-25(26(16-20)33-4)35-14-12-30-27(31)9-10-28(30)32/h5-8,16-17,19,23H,9-15,18H2,1-4H3
InChIKeyKARPJIIDJPEDOK-UHFFFAOYSA-N
XLogP4.38
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

I-Cbp112
CID 90488984
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586201
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586393
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586395
4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71586485
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 72549346
1-[2-[4-[[1-(2,3-Dihydro-1-benzofuran-5-yl)ethylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 89610699
3-(2,3-Dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
CID 90014722
1-[7-(3,4-dimethoxyphenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 123291080
US8722896, (-)-(3R)-1-(2-Methoxybenzyl)-N-(9-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080652
1-(3,4-Dimethoxybenzyl)-3-(3,5-dimethylbenzyl)pyrrolidine-2,5-dione
CID 3791075
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 20968399

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 134135177) is 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(C)C(CC(C)C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is KARPJIIDJPEDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-19(2)15-23(21-6-8-24-22(17-21)11-13-34-24)29(3)18-20-5-7-25(26(16-20)33-4)35-14-12-30-27(31)9-10-28(30)32/h5-8,16-17,19,23H,9-15,18H2,1-4H3.
What are the key properties of 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 480.61 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutyl]-methylamino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134135177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).