3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C27H35N3O — CID 5237011

About 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 5237011) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• PubChem CID: 5237011
• Molecular Formula: C27H35N3O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
• SMILES: CCc1cccc(NC(=O)N(Cc2cccn2Cc2cccc(C)c2)C(C)C(C)C)c1
• InChI: InChI=1S/C27H35N3O/c1-6-23-11-8-13-25(17-23)28-27(31)30(22(5)20(2)3)19-26-14-9-15-29(26)18-24-12-7-10-21(4)16-24/h7-17,20,22H,6,18-19H2,1-5H3,(H,28,31)
• InChIKey: BVKBBJNAMFWQFF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 5237011) is 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

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

The canonical SMILES for 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is CCc1cccc(NC(=O)N(Cc2cccn2Cc2cccc(C)c2)C(C)C(C)C)c1.

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

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

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

3-(3-ethylphenyl)-1-(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 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 5237011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).