1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea

C23H26ClN3O2 — CID 4643141

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (PubChem CID 4643141) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
• PubChem CID: 4643141
• Molecular Formula: C23H26ClN3O2
• Molecular Weight: 411.93 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
• SMILES: COCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C23H26ClN3O2/c1-18-8-10-21(11-9-18)25-23(28)27(13-14-29-2)17-22-7-4-12-26(22)16-19-5-3-6-20(24)15-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: NTGQZOMUXWBCMI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (CID 4643141) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is COCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is NTGQZOMUXWBCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-18-8-10-21(11-9-18)25-23(28)27(13-14-29-2)17-22-7-4-12-26(22)16-19-5-3-6-20(24)15-19/h3-12,15H,13-14,16-17H2,1-2H3,(H,25,28).

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

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea has a molecular weight of 411.93 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 4643141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).