1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

C24H27N3O3 — CID 78892865

About 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (PubChem CID 78892865) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
• PubChem CID: 78892865
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
• SMILES: CCc1oc2ccccc2c1CN(C)C(=O)Nc1ccc(CN2CCCC2=O)cc1
• InChI: InChI=1S/C24H27N3O3/c1-3-21-20(19-7-4-5-8-22(19)30-21)16-26(2)24(29)25-18-12-10-17(11-13-18)15-27-14-6-9-23(27)28/h4-5,7-8,10-13H,3,6,9,14-16H2,1-2H3,(H,25,29)
• InChIKey: MLHXEJZDJKGRQN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?

The IUPAC name of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (CID 78892865) is 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is CCc1oc2ccccc2c1CN(C)C(=O)Nc1ccc(CN2CCCC2=O)cc1.

What is the InChIKey of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?

The InChIKey is MLHXEJZDJKGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-21-20(19-7-4-5-8-22(19)30-21)16-26(2)24(29)25-18-12-10-17(11-13-18)15-27-14-6-9-23(27)28/h4-5,7-8,10-13H,3,6,9,14-16H2,1-2H3,(H,25,29).

What are the key properties of 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?

1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea has a molecular weight of 405.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 78892865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).