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

C26H32Cl2N4O2 — CID 42704038

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

1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea (PubChem CID 42704038) has the molecular formula C26H32Cl2N4O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
• PubChem CID: 42704038
• Molecular Formula: C26H32Cl2N4O2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-(2,3-dichlorophenyl)-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)Nc1cccc(Cl)c1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C26H32Cl2N4O2/c1-3-19(2)24(30-26(34)29-22-13-7-12-21(27)23(22)28)25(33)32-17-15-31(16-18-32)14-8-11-20-9-5-4-6-10-20/h4-13,19,24H,3,14-18H2,1-2H3,(H2,29,30,34)/b11-8+
• InChIKey: WUFPZPNZQBEBOO-DHZHZOJOSA-N
• XLogP: 5.39
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea (CID 42704038) is 1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea?

The canonical SMILES for 1-(2,3-dichlorophenyl)-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)Nc1cccc(Cl)c1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.

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

The InChIKey is WUFPZPNZQBEBOO-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2/c1-3-19(2)24(30-26(34)29-22-13-7-12-21(27)23(22)28)25(33)32-17-15-31(16-18-32)14-8-11-20-9-5-4-6-10-20/h4-13,19,24H,3,14-18H2,1-2H3,(H2,29,30,34)/b11-8+.

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

1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea has a molecular weight of 503.47 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichlorophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea is sourced from PubChem (CID 42704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).