1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea

C28H34ClN3O — CID 42762849

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea (PubChem CID 42762849) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 42762849
• Molecular Formula: C28H34ClN3O
• Molecular Weight: 464.05 g/mol
• Exact Mass: 463.24
• IUPAC Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
• SMILES: CC(C)c1ccc(NC(=O)N(Cc2cccn2Cc2cccc(Cl)c2)C2CCCCC2)cc1
• InChI: InChI=1S/C28H34ClN3O/c1-21(2)23-13-15-25(16-14-23)30-28(33)32(26-10-4-3-5-11-26)20-27-12-7-17-31(27)19-22-8-6-9-24(29)18-22/h6-9,12-18,21,26H,3-5,10-11,19-20H2,1-2H3,(H,30,33)
• InChIKey: JETJLEYLOFEJJC-UHFFFAOYSA-N
• XLogP: 7.68
• 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	464.05
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea (CID 42762849) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea.

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

The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(Cc2cccn2Cc2cccc(Cl)c2)C2CCCCC2)cc1.

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

The InChIKey is JETJLEYLOFEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O/c1-21(2)23-13-15-25(16-14-23)30-28(33)32(26-10-4-3-5-11-26)20-27-12-7-17-31(27)19-22-8-6-9-24(29)18-22/h6-9,12-18,21,26H,3-5,10-11,19-20H2,1-2H3,(H,30,33).

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

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea has a molecular weight of 464.05 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 42762849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).