N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide

C42H58ClN5O2 — CID 142156934

About N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide

N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide (PubChem CID 142156934) has the molecular formula C42H58ClN5O2 and a molecular weight of 700.41 g/mol. Its IUPAC name is N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide
• PubChem CID: 142156934
• Molecular Formula: C42H58ClN5O2
• Molecular Weight: 700.41 g/mol
• Exact Mass: 699.43
• IUPAC Name: N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide
• SMILES: CCCc1ccc(CC(NC(=O)CC2(C)NCc3ccccc32)C(=O)N2CCN(C(CCCCN(CC)CC)c3ccccc3Cl)CC2)cc1
• InChI: InChI=1S/C42H58ClN5O2/c1-5-14-32-20-22-33(23-21-32)29-38(45-40(49)30-42(4)36-17-10-8-15-34(36)31-44-42)41(50)48-27-25-47(26-28-48)39(35-16-9-11-18-37(35)43)19-12-13-24-46(6-2)7-3/h8-11,15-18,20-23,38-39,44H,5-7,12-14,19,24-31H2,1-4H3,(H,45,49)
• InChIKey: BTSQLFKGECOWCZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.41
LogP ≤ 5	7.13
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 N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

The IUPAC name of N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide (CID 142156934) is N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide.

What is the SMILES notation for N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

The canonical SMILES for N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide is CCCc1ccc(CC(NC(=O)CC2(C)NCc3ccccc32)C(=O)N2CCN(C(CCCCN(CC)CC)c3ccccc3Cl)CC2)cc1.

What is the InChIKey of N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

The InChIKey is BTSQLFKGECOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58ClN5O2/c1-5-14-32-20-22-33(23-21-32)29-38(45-40(49)30-42(4)36-17-10-8-15-34(36)31-44-42)41(50)48-27-25-47(26-28-48)39(35-16-9-11-18-37(35)43)19-12-13-24-46(6-2)7-3/h8-11,15-18,20-23,38-39,44H,5-7,12-14,19,24-31H2,1-4H3,(H,45,49).

What are the key properties of N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide?

N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide has a molecular weight of 700.41 g/mol, XLogP of 7.13, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-(2-chlorophenyl)-5-(diethylamino)pentyl]piperazin-1-yl]-1-oxo-3-(4-propylphenyl)propan-2-yl]-2-(1-methyl-2,3-dihydroisoindol-1-yl)acetamide is sourced from PubChem (CID 142156934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).