1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea

C21H31N3O2 — CID 42696944

About 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea

1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea (PubChem CID 42696944) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea
• PubChem CID: 42696944
• Molecular Formula: C21H31N3O2
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.24
• IUPAC Name: 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea
• SMILES: CCc1ccc(NC(=O)NCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
• InChI: InChI=1S/C21H31N3O2/c1-5-15-6-8-16(9-7-15)23-19(26)22-12-18(25)24-14-21(4)11-17(24)10-20(2,3)13-21/h6-9,17H,5,10-14H2,1-4H3,(H2,22,23,26)
• InChIKey: SRDJJKRFKPBABN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea?

The IUPAC name of 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea (CID 42696944) is 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea.

What is the SMILES notation for 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea?

The canonical SMILES for 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea is CCc1ccc(NC(=O)NCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.

What is the InChIKey of 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea?

The InChIKey is SRDJJKRFKPBABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-5-15-6-8-16(9-7-15)23-19(26)22-12-18(25)24-14-21(4)11-17(24)10-20(2,3)13-21/h6-9,17H,5,10-14H2,1-4H3,(H2,22,23,26).

What are the key properties of 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea?

1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea has a molecular weight of 357.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]urea is sourced from PubChem (CID 42696944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).