1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea

C22H31N3O4 — CID 3216643

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 3216643) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 3216643
• Molecular Formula: C22H31N3O4
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.23
• IUPAC Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)N(CC)CC)cc2c1
• InChI: InChI=1S/C22H31N3O4/c1-4-24(5-2)22(27)25(15-19-8-7-11-29-19)14-17-12-16-13-18(28-6-3)9-10-20(16)23-21(17)26/h9-10,12-13,19H,4-8,11,14-15H2,1-3H3,(H,23,26)
• InChIKey: HRRGFEMYMSUTFI-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea (CID 3216643) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea is CCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)N(CC)CC)cc2c1.

What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea?

The InChIKey is HRRGFEMYMSUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-24(5-2)22(27)25(15-19-8-7-11-29-19)14-17-12-16-13-18(28-6-3)9-10-20(16)23-21(17)26/h9-10,12-13,19H,4-8,11,14-15H2,1-3H3,(H,23,26).

What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea?

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 401.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3216643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).