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

C27H36N4O2 — CID 42704032

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

1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea (PubChem CID 42704032) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea
• PubChem CID: 42704032
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea
• SMILES: CCC(C)C(NC(=O)Nc1cccc(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C27H36N4O2/c1-4-22(3)25(29-27(33)28-24-14-8-10-21(2)20-24)26(32)31-18-16-30(17-19-31)15-9-13-23-11-6-5-7-12-23/h5-14,20,22,25H,4,15-19H2,1-3H3,(H2,28,29,33)/b13-9+
• InChIKey: KCFSSVMCBVQCNJ-UKTHLTGXSA-N
• XLogP: 4.39
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea (CID 42704032) is 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea is CCC(C)C(NC(=O)Nc1cccc(C)c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.

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

The InChIKey is KCFSSVMCBVQCNJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-22(3)25(29-27(33)28-24-14-8-10-21(2)20-24)26(32)31-18-16-30(17-19-31)15-9-13-23-11-6-5-7-12-23/h5-14,20,22,25H,4,15-19H2,1-3H3,(H2,28,29,33)/b13-9+.

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

1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 448.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 42704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).