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

C31H40N2O5 — CID 122471809

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

1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471809) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 122471809
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
• SMILES: COc1cc(CN(CC2CCCCC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C31H40N2O5/c1-22(25-9-11-27-26(19-25)14-16-37-27)32(20-23-6-4-3-5-7-23)21-24-8-10-28(29(18-24)36-2)38-17-15-33-30(34)12-13-31(33)35/h8-11,18-19,22-23H,3-7,12-17,20-21H2,1-2H3
• InChIKey: PORHEKNFYVINDQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471809) is 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is COc1cc(CN(CC2CCCCC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

The InChIKey is PORHEKNFYVINDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-22(25-9-11-27-26(19-25)14-16-37-27)32(20-23-6-4-3-5-7-23)21-24-8-10-28(29(18-24)36-2)38-17-15-33-30(34)12-13-31(33)35/h8-11,18-19,22-23H,3-7,12-17,20-21H2,1-2H3.

What are the key properties of 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione?

1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 520.67 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[cyclohexylmethyl-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).