1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea

C18H31N3O3 — CID 111505697

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 111505697) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea
• PubChem CID: 111505697
• Molecular Formula: C18H31N3O3
• Molecular Weight: 337.46 g/mol
• Exact Mass: 337.24
• IUPAC Name: 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea
• SMILES: Cc1ccc(C(CNC(=O)NCC(C)(C)CCO)N2CCCC2)o1
• InChI: InChI=1S/C18H31N3O3/c1-14-6-7-16(24-14)15(21-9-4-5-10-21)12-19-17(23)20-13-18(2,3)8-11-22/h6-7,15,22H,4-5,8-13H2,1-3H3,(H2,19,20,23)
• InChIKey: GHKNOGDXWBQRNQ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 77.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.46
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?

The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea (CID 111505697) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea.

What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?

The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea is Cc1ccc(C(CNC(=O)NCC(C)(C)CCO)N2CCCC2)o1.

What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?

The InChIKey is GHKNOGDXWBQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-14-6-7-16(24-14)15(21-9-4-5-10-21)12-19-17(23)20-13-18(2,3)8-11-22/h6-7,15,22H,4-5,8-13H2,1-3H3,(H2,19,20,23).

What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 337.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 111505697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).