1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea

C21H22ClN3O3 — CID 167896602

About 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea

1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea (PubChem CID 167896602) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea
• PubChem CID: 167896602
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea
• SMILES: O=C1CCC(CNC(=O)NCc2cc(Cl)cc3c2OCC3)(c2ccccc2)N1
• InChI: InChI=1S/C21H22ClN3O3/c22-17-10-14-7-9-28-19(14)15(11-17)12-23-20(27)24-13-21(8-6-18(26)25-21)16-4-2-1-3-5-16/h1-5,10-11H,6-9,12-13H2,(H,25,26)(H2,23,24,27)
• InChIKey: VCHZKIUTGKDYIM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea?

The IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea (CID 167896602) is 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea.

What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea?

The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea is O=C1CCC(CNC(=O)NCc2cc(Cl)cc3c2OCC3)(c2ccccc2)N1.

What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea?

The InChIKey is VCHZKIUTGKDYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-17-10-14-7-9-28-19(14)15(11-17)12-23-20(27)24-13-21(8-6-18(26)25-21)16-4-2-1-3-5-16/h1-5,10-11H,6-9,12-13H2,(H,25,26)(H2,23,24,27).

What are the key properties of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea?

1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea has a molecular weight of 399.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 167896602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).