3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C27H35N3O — CID 7495106

About 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 7495106) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 7495106
• Molecular Formula: C27H35N3O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• SMILES: Cc1cccc(Cn2cccc2CN(C(=O)Nc2c(C)cccc2C)[C@H](C)C(C)C)c1
• InChI: InChI=1S/C27H35N3O/c1-19(2)23(6)30(27(31)28-26-21(4)11-8-12-22(26)5)18-25-14-9-15-29(25)17-24-13-7-10-20(3)16-24/h7-16,19,23H,17-18H2,1-6H3,(H,28,31)/t23-/m1/s1
• InChIKey: ABQPXPQBANBOAD-HSZRJFAPSA-N
• XLogP: 6.54
• 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	417.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The IUPAC name of 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 7495106) is 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1cccc(Cn2cccc2CN(C(=O)Nc2c(C)cccc2C)[C@H](C)C(C)C)c1.

What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

The InChIKey is ABQPXPQBANBOAD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35N3O/c1-19(2)23(6)30(27(31)28-26-21(4)11-8-12-22(26)5)18-25-14-9-15-29(25)17-24-13-7-10-20(3)16-24/h7-16,19,23H,17-18H2,1-6H3,(H,28,31)/t23-/m1/s1.

What are the key properties of 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?

3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 417.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 7495106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).