1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea

C27H31N3O4 — CID 55929496

About 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea

1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea (PubChem CID 55929496) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
• PubChem CID: 55929496
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
• SMILES: CCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)cn1
• InChI: InChI=1S/C27H31N3O4/c1-3-32-24-6-4-5-7-25(24)34-26-13-8-19(15-28-26)16-29-27(31)30(20-9-10-20)17-21-11-12-23(33-21)22-14-18(22)2/h4-8,11-13,15,18,20,22H,3,9-10,14,16-17H2,1-2H3,(H,29,31)
• InChIKey: SXAGHRBLDSMXPI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?

The IUPAC name of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea (CID 55929496) is 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea is CCOc1ccccc1Oc1ccc(CNC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)cn1.

What is the InChIKey of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?

The InChIKey is SXAGHRBLDSMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-32-24-6-4-5-7-25(24)34-26-13-8-19(15-28-26)16-29-27(31)30(20-9-10-20)17-21-11-12-23(33-21)22-14-18(22)2/h4-8,11-13,15,18,20,22H,3,9-10,14,16-17H2,1-2H3,(H,29,31).

What are the key properties of 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?

1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea has a molecular weight of 461.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea is sourced from PubChem (CID 55929496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).