1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea

C24H28FN3O2 — CID 4015610

About 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea (PubChem CID 4015610) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
• PubChem CID: 4015610
• Molecular Formula: C24H28FN3O2
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.22
• IUPAC Name: 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
• SMILES: COCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C24H28FN3O2/c1-19-7-3-10-22(15-19)26-24(29)28(13-6-14-30-2)18-23-11-5-12-27(23)17-20-8-4-9-21(25)16-20/h3-5,7-12,15-16H,6,13-14,17-18H2,1-2H3,(H,26,29)
• InChIKey: MLEOPHLAHJFILI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea?

The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea (CID 4015610) is 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea is COCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C)c1.

What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea?

The InChIKey is MLEOPHLAHJFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-19-7-3-10-22(15-19)26-24(29)28(13-6-14-30-2)18-23-11-5-12-27(23)17-20-8-4-9-21(25)16-20/h3-5,7-12,15-16H,6,13-14,17-18H2,1-2H3,(H,26,29).

What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea?

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea has a molecular weight of 409.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 4015610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).