1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea

C23H28ClN3O4 — CID 46194691

About 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea

1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea (PubChem CID 46194691) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
• PubChem CID: 46194691
• Molecular Formula: C23H28ClN3O4
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
• SMILES: O=C(NCc1ccc(Cl)cc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28ClN3O4/c24-18-6-3-16(4-7-18)14-25-23(29)26-19(15-27-9-1-2-10-27)22(28)17-5-8-20-21(13-17)31-12-11-30-20/h3-8,13,19,22,28H,1-2,9-12,14-15H2,(H2,25,26,29)
• InChIKey: KRYZGIBBKGCPBV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea (CID 46194691) is 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea is O=C(NCc1ccc(Cl)cc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea?

The InChIKey is KRYZGIBBKGCPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c24-18-6-3-16(4-7-18)14-25-23(29)26-19(15-27-9-1-2-10-27)22(28)17-5-8-20-21(13-17)31-12-11-30-20/h3-8,13,19,22,28H,1-2,9-12,14-15H2,(H2,25,26,29).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea?

1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea has a molecular weight of 445.95 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea is sourced from PubChem (CID 46194691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).