1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea

C26H33BrN4O2 — CID 42704036

About 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea

1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea (PubChem CID 42704036) has the molecular formula C26H33BrN4O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
• PubChem CID: 42704036
• Molecular Formula: C26H33BrN4O2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 512.18
• IUPAC Name: 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
• SMILES: CCC(C)C(NC(=O)Nc1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C26H33BrN4O2/c1-3-20(2)24(29-26(33)28-23-14-8-7-13-22(23)27)25(32)31-18-16-30(17-19-31)15-9-12-21-10-5-4-6-11-21/h4-14,20,24H,3,15-19H2,1-2H3,(H2,28,29,33)/b12-9+
• InChIKey: ZOWVUNARWKSRDU-FMIVXFBMSA-N
• XLogP: 4.84
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea?

The IUPAC name of 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea (CID 42704036) is 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea.

What is the SMILES notation for 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea?

The canonical SMILES for 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea is CCC(C)C(NC(=O)Nc1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea?

The InChIKey is ZOWVUNARWKSRDU-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H33BrN4O2/c1-3-20(2)24(29-26(33)28-23-14-8-7-13-22(23)27)25(32)31-18-16-30(17-19-31)15-9-12-21-10-5-4-6-11-21/h4-14,20,24H,3,15-19H2,1-2H3,(H2,28,29,33)/b12-9+.

What are the key properties of 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea?

1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea has a molecular weight of 513.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea is sourced from PubChem (CID 42704036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).