1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C27H25Cl2N3O — CID 3995942

About 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3995942) has the molecular formula C27H25Cl2N3O and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 3995942
• Molecular Formula: C27H25Cl2N3O
• Molecular Weight: 478.42 g/mol
• Exact Mass: 477.14
• IUPAC Name: 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• SMILES: Cc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H25Cl2N3O/c1-20-8-5-6-11-22(20)18-31-15-7-12-24(31)19-32(17-21-9-3-2-4-10-21)27(33)30-26-14-13-23(28)16-25(26)29/h2-16H,17-19H2,1H3,(H,30,33)
• InChIKey: YFTVABUUIOLLNT-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The IUPAC name of 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 3995942) is 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The canonical SMILES for 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The InChIKey is YFTVABUUIOLLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O/c1-20-8-5-6-11-22(20)18-31-15-7-12-24(31)19-32(17-21-9-3-2-4-10-21)27(33)30-26-14-13-23(28)16-25(26)29/h2-16H,17-19H2,1H3,(H,30,33).

What are the key properties of 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 478.42 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3995942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).