1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

C21H28N4O3 — CID 95187129

About 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 95187129) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
• PubChem CID: 95187129
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
• SMILES: CCOc1cccc2cc([C@H](C)NC(=O)NCc3c(C)nn(CC)c3C)oc12
• InChI: InChI=1S/C21H28N4O3/c1-6-25-15(5)17(13(3)24-25)12-22-21(26)23-14(4)19-11-16-9-8-10-18(27-7-2)20(16)28-19/h8-11,14H,6-7,12H2,1-5H3,(H2,22,23,26)/t14-/m0/s1
• InChIKey: VYRHNNDNGOFELS-AWEZNQCLSA-N
• XLogP: 4.23
• TPSA: 81.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?

The IUPAC name of 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (CID 95187129) is 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is CCOc1cccc2cc([C@H](C)NC(=O)NCc3c(C)nn(CC)c3C)oc12.

What is the InChIKey of 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?

The InChIKey is VYRHNNDNGOFELS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-6-25-15(5)17(13(3)24-25)12-22-21(26)23-14(4)19-11-16-9-8-10-18(27-7-2)20(16)28-19/h8-11,14H,6-7,12H2,1-5H3,(H2,22,23,26)/t14-/m0/s1.

What are the key properties of 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?

1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 384.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 95187129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).