1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C26H33N3O3 — CID 4285043

About 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4285043) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 4285043
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• SMILES: CCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C26H33N3O3/c1-5-6-13-29(26(30)27-22-15-24(31-3)17-25(16-22)32-4)19-23-12-9-14-28(23)18-21-11-8-7-10-20(21)2/h7-12,14-17H,5-6,13,18-19H2,1-4H3,(H,27,30)
• InChIKey: CSPXUYCNHXYULC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The IUPAC name of 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 4285043) is 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

What is the SMILES notation for 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The canonical SMILES for 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is CCCCN(Cc1cccn1Cc1ccccc1C)C(=O)Nc1cc(OC)cc(OC)c1.

What is the InChIKey of 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The InChIKey is CSPXUYCNHXYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-5-6-13-29(26(30)27-22-15-24(31-3)17-25(16-22)32-4)19-23-12-9-14-28(23)18-21-11-8-7-10-20(21)2/h7-12,14-17H,5-6,13,18-19H2,1-4H3,(H,27,30).

What are the key properties of 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 435.57 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4285043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).