1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea

C25H30ClN3O5 — CID 72945510

About 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea

1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea (PubChem CID 72945510) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
• PubChem CID: 72945510
• Molecular Formula: C25H30ClN3O5
• Molecular Weight: 487.98 g/mol
• Exact Mass: 487.19
• IUPAC Name: 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
• SMILES: O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
• InChI: InChI=1S/C25H30ClN3O5/c26-17-1-6-22-16(11-17)13-25(34-22)7-9-29(10-8-25)14-20(31)15-33-23-12-19(30)4-5-21(23)28-24(32)27-18-2-3-18/h1,4-6,11-12,18,20,30-31H,2-3,7-10,13-15H2,(H2,27,28,32)/t20-/m0/s1
• InChIKey: RCAUBOLZGZHZHU-FQEVSTJZSA-N
• XLogP: 3.54
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea?

The IUPAC name of 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea (CID 72945510) is 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea is O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1.

What is the InChIKey of 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea?

The InChIKey is RCAUBOLZGZHZHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c26-17-1-6-22-16(11-17)13-25(34-22)7-9-29(10-8-25)14-20(31)15-33-23-12-19(30)4-5-21(23)28-24(32)27-18-2-3-18/h1,4-6,11-12,18,20,30-31H,2-3,7-10,13-15H2,(H2,27,28,32)/t20-/m0/s1.

What are the key properties of 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea?

1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea has a molecular weight of 487.98 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea is sourced from PubChem (CID 72945510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).