[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate

C28H30Cl2N4O3 — CID 90466574

About [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate

[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90466574) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
• PubChem CID: 90466574
• Molecular Formula: C28H30Cl2N4O3
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.17
• IUPAC Name: [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate
• SMILES: NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
• InChI: InChI=1S/C28H30Cl2N4O3/c29-24-7-4-8-25(26(24)30)34-17-15-33(16-18-34)14-2-1-13-32-28(36)37-23-11-9-20(10-12-23)21-5-3-6-22(19-21)27(31)35/h3-12,19H,1-2,13-18H2,(H2,31,35)(H,32,36)
• InChIKey: RMHUUXBXQCLMOK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?

The IUPAC name of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate (CID 90466574) is [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate.

What is the SMILES notation for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?

The canonical SMILES for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1.

What is the InChIKey of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?

The InChIKey is RMHUUXBXQCLMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3/c29-24-7-4-8-25(26(24)30)34-17-15-33(16-18-34)14-2-1-13-32-28(36)37-23-11-9-20(10-12-23)21-5-3-6-22(19-21)27(31)35/h3-12,19H,1-2,13-18H2,(H2,31,35)(H,32,36).

What are the key properties of [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate?

[4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 541.48 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-carbamoylphenyl)phenyl] N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).