3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea

C25H30ClN3O — CID 7494930

About 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea

3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 7494930) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
• PubChem CID: 7494930
• Molecular Formula: C25H30ClN3O
• Molecular Weight: 423.99 g/mol
• Exact Mass: 423.21
• IUPAC Name: 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
• SMILES: CC(C)[C@@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H30ClN3O/c1-19(2)20(3)29(25(30)27-16-21-9-5-4-6-10-21)18-24-13-8-14-28(24)17-22-11-7-12-23(26)15-22/h4-15,19-20H,16-18H2,1-3H3,(H,27,30)/t20-/m1/s1
• InChIKey: GVVHPEKJACNRAY-HXUWFJFHSA-N
• XLogP: 5.95
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.99
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea (CID 7494930) is 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea.

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

The canonical SMILES for 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea is CC(C)[C@@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NCc1ccccc1.

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

The InChIKey is GVVHPEKJACNRAY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-19(2)20(3)29(25(30)27-16-21-9-5-4-6-10-21)18-24-13-8-14-28(24)17-22-11-7-12-23(26)15-22/h4-15,19-20H,16-18H2,1-3H3,(H,27,30)/t20-/m1/s1.

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

3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 423.99 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 7494930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).