1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea

C26H35N3O2 — CID 42703100

About 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea (PubChem CID 42703100) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
• PubChem CID: 42703100
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H35N3O2/c1-18(2)21-13-10-14-22(19(3)4)24(21)28-26(31)27-23(17-20-11-6-5-7-12-20)25(30)29-15-8-9-16-29/h5-7,10-14,18-19,23H,8-9,15-17H2,1-4H3,(H2,27,28,31)
• InChIKey: LFVXUUIADYTVQK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea (CID 42703100) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea?

The InChIKey is LFVXUUIADYTVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-18(2)21-13-10-14-22(19(3)4)24(21)28-26(31)27-23(17-20-11-6-5-7-12-20)25(30)29-15-8-9-16-29/h5-7,10-14,18-19,23H,8-9,15-17H2,1-4H3,(H2,27,28,31).

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea?

1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea has a molecular weight of 421.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea is sourced from PubChem (CID 42703100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).