N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide

C36H44N4O6 — CID 140592615

About N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide (PubChem CID 140592615) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
• PubChem CID: 140592615
• Molecular Formula: C36H44N4O6
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.33
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
• SMILES: CCOCC(=O)NCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O
• InChI: InChI=1S/C36H44N4O6/c1-5-46-24-33(41)37-18-10-15-29(27-16-17-31(44-3)32(23-27)45-4)40-35(42)28-13-9-14-30(34(28)36(40)43)39-21-19-38(20-22-39)25(2)26-11-7-6-8-12-26/h6-9,11-14,16-17,23,25,29H,5,10,15,18-22,24H2,1-4H3,(H,37,41)/t25-,29?/m1/s1
• InChIKey: QVXJDLHISOXLFC-MIJJZIGMSA-N
• XLogP: 4.86
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide (CID 140592615) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide is CCOCC(=O)NCCCC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN([C@H](C)c4ccccc4)CC3)c2C1=O.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide?

The InChIKey is QVXJDLHISOXLFC-MIJJZIGMSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-5-46-24-33(41)37-18-10-15-29(27-16-17-31(44-3)32(23-27)45-4)40-35(42)28-13-9-14-30(34(28)36(40)43)39-21-19-38(20-22-39)25(2)26-11-7-6-8-12-26/h6-9,11-14,16-17,23,25,29H,5,10,15,18-22,24H2,1-4H3,(H,37,41)/t25-,29?/m1/s1.

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide?

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide has a molecular weight of 628.77 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide is sourced from PubChem (CID 140592615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).