1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea

C26H32ClN3O — CID 3642536

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea (PubChem CID 3642536) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea
• PubChem CID: 3642536
• Molecular Formula: C26H32ClN3O
• Molecular Weight: 438.02 g/mol
• Exact Mass: 437.22
• IUPAC Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea
• SMILES: Cc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(Cl)c2)C(C)C(C)C)cc1C
• InChI: InChI=1S/C26H32ClN3O/c1-18(2)21(5)30(26(31)28-24-12-11-19(3)20(4)14-24)17-25-10-7-13-29(25)16-22-8-6-9-23(27)15-22/h6-15,18,21H,16-17H2,1-5H3,(H,28,31)
• InChIKey: HTSFVJVBXLGMHS-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.02
LogP ≤ 5	6.89
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]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea?

The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea (CID 3642536) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea.

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

The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea is Cc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(Cl)c2)C(C)C(C)C)cc1C.

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

The InChIKey is HTSFVJVBXLGMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-18(2)21(5)30(26(31)28-24-12-11-19(3)20(4)14-24)17-25-10-7-13-29(25)16-22-8-6-9-23(27)15-22/h6-15,18,21H,16-17H2,1-5H3,(H,28,31).

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

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea has a molecular weight of 438.02 g/mol, XLogP of 6.89, 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]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 3642536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).