[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate

C28H34Cl2N4O3 — CID 66810567

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate (PubChem CID 66810567) has the molecular formula C28H34Cl2N4O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate
• PubChem CID: 66810567
• Molecular Formula: C28H34Cl2N4O3
• Molecular Weight: 545.51 g/mol
• Exact Mass: 544.20
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate
• SMILES: CCCCNC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
• InChI: InChI=1S/C28H34Cl2N4O3/c1-2-3-13-31-28(35)37-26-12-10-21-9-11-22(20-24(21)32-26)36-19-5-4-14-33-15-17-34(18-16-33)25-8-6-7-23(29)27(25)30/h6-12,20H,2-5,13-19H2,1H3,(H,31,35)
• InChIKey: RXNRQKXGCLEMHX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate (CID 66810567) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate is CCCCNC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate?

The InChIKey is RXNRQKXGCLEMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O3/c1-2-3-13-31-28(35)37-26-12-10-21-9-11-22(20-24(21)32-26)36-19-5-4-14-33-15-17-34(18-16-33)25-8-6-7-23(29)27(25)30/h6-12,20H,2-5,13-19H2,1H3,(H,31,35).

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate has a molecular weight of 545.51 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate is sourced from PubChem (CID 66810567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).