1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea

C23H26N4O2 — CID 90557031

About 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea

1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea (PubChem CID 90557031) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea
• PubChem CID: 90557031
• Molecular Formula: C23H26N4O2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.21
• IUPAC Name: 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea
• SMILES: CCCCOc1ccc(NC(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1
• InChI: InChI=1S/C23H26N4O2/c1-2-3-14-29-20-11-9-18(10-12-20)25-23(28)26-19-7-4-6-17(15-19)21-16-24-22-8-5-13-27(21)22/h4,6-7,9-12,15-16H,2-3,5,8,13-14H2,1H3,(H2,25,26,28)
• InChIKey: CGFAKMFMXJMKFB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea?

The IUPAC name of 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea (CID 90557031) is 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea.

What is the SMILES notation for 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea?

The canonical SMILES for 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea is CCCCOc1ccc(NC(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1.

What is the InChIKey of 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea?

The InChIKey is CGFAKMFMXJMKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-3-14-29-20-11-9-18(10-12-20)25-23(28)26-19-7-4-6-17(15-19)21-16-24-22-8-5-13-27(21)22/h4,6-7,9-12,15-16H,2-3,5,8,13-14H2,1H3,(H2,25,26,28).

What are the key properties of 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea?

1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea has a molecular weight of 390.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxyphenyl)-3-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]urea is sourced from PubChem (CID 90557031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).