1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea

C30H37ClN4O2 — CID 42724592

About 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea

1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea (PubChem CID 42724592) has the molecular formula C30H37ClN4O2 and a molecular weight of 521.11 g/mol. Its IUPAC name is 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
• PubChem CID: 42724592
• Molecular Formula: C30H37ClN4O2
• Molecular Weight: 521.11 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea
• SMILES: CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4ccccc4)CC3)C(=O)Nc3ccc(Cl)cc3)C1C2
• InChI: InChI=1S/C30H37ClN4O2/c1-30(2)24-9-8-23(27(30)20-24)21-35(29(37)32-26-12-10-25(31)11-13-26)19-16-33-14-17-34(18-15-33)28(36)22-6-4-3-5-7-22/h3-8,10-13,24,27H,9,14-21H2,1-2H3,(H,32,37)
• InChIKey: FQCCUKNUTNGYQH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.11
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

The IUPAC name of 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea (CID 42724592) is 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea.

What is the SMILES notation for 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

The canonical SMILES for 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4ccccc4)CC3)C(=O)Nc3ccc(Cl)cc3)C1C2.

What is the InChIKey of 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

The InChIKey is FQCCUKNUTNGYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O2/c1-30(2)24-9-8-23(27(30)20-24)21-35(29(37)32-26-12-10-25(31)11-13-26)19-16-33-14-17-34(18-15-33)28(36)22-6-4-3-5-7-22/h3-8,10-13,24,27H,9,14-21H2,1-2H3,(H,32,37).

What are the key properties of 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea?

1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea has a molecular weight of 521.11 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-(4-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]urea is sourced from PubChem (CID 42724592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).