1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C27H31N3O4 — CID 1375134

About 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1375134) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1375134
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)cc2c1
• InChI: InChI=1S/C27H31N3O4/c1-2-18-8-10-23-20(12-18)14-21(26(31)29-23)16-30(27(32)28-22-6-4-3-5-7-22)15-19-9-11-24-25(13-19)34-17-33-24/h8-14,22H,2-7,15-17H2,1H3,(H,28,32)(H,29,31)
• InChIKey: JZFCWWLCNLTAEQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1375134) is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)cc2c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is JZFCWWLCNLTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-2-18-8-10-23-20(12-18)14-21(26(31)29-23)16-30(27(32)28-22-6-4-3-5-7-22)15-19-9-11-24-25(13-19)34-17-33-24/h8-14,22H,2-7,15-17H2,1H3,(H,28,32)(H,29,31).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 461.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1375134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).