N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

C32H46ClN5O2 — CID 142157055

About N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (PubChem CID 142157055) has the molecular formula C32H46ClN5O2 and a molecular weight of 568.21 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
• PubChem CID: 142157055
• Molecular Formula: C32H46ClN5O2
• Molecular Weight: 568.21 g/mol
• Exact Mass: 567.33
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
• SMILES: CCCN(CC)CC(CC)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
• InChI: InChI=1S/C32H46ClN5O2/c1-4-15-36(6-3)23-27(5-2)37-16-18-38(19-17-37)32(40)30(20-24-11-13-26(33)14-12-24)35-31(39)21-29-28-10-8-7-9-25(28)22-34-29/h7-14,27,29-30,34H,4-6,15-23H2,1-3H3,(H,35,39)
• InChIKey: VORDZBCIQGXWGW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.21
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (CID 142157055) is N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is CCCN(CC)CC(CC)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The InChIKey is VORDZBCIQGXWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN5O2/c1-4-15-36(6-3)23-27(5-2)37-16-18-38(19-17-37)32(40)30(20-24-11-13-26(33)14-12-24)35-31(39)21-29-28-10-8-7-9-25(28)22-34-29/h7-14,27,29-30,34H,4-6,15-23H2,1-3H3,(H,35,39).

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide has a molecular weight of 568.21 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is sourced from PubChem (CID 142157055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).