N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide

C₃₆H₅₀N₄O₇ — CID 123953321

About N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide

N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide (PubChem CID 123953321) has the molecular formula C₃₆H₅₀N₄O₇ and a molecular weight of 650.82 g/mol. Its IUPAC name is N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide
• PubChem CID: 123953321
• Molecular Formula: C₃₆H₅₀N₄O₇
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.37
• IUPAC Name: N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide
• SMILES: CC(C)C(C)C(C)(CCNC(=O)CCN1C(=O)c2c(c3ccc2o3)C1=O)OCCC(C)(C)C(=O)NCCCCOc1ccc(N)cc1
• InChI: InChI=1S/C36H50N4O7/c1-23(2)24(3)36(6,16-19-38-29(41)15-20-40-32(42)30-27-13-14-28(47-27)31(30)33(40)43)46-22-17-35(4,5)34(44)39-18-7-8-21-45-26-11-9-25(37)10-12-26/h9-14,23-24H,7-8,15-22,37H2,1-6H3,(H,38,41)(H,39,44)
• InChIKey: FVVKRSMRXIOFQK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 153.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide?

The IUPAC name of N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide (CID 123953321) is N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide.

What is the SMILES notation for N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide?

The canonical SMILES for N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide is CC(C)C(C)C(C)(CCNC(=O)CCN1C(=O)c2c(c3ccc2o3)C1=O)OCCC(C)(C)C(=O)NCCCCOc1ccc(N)cc1.

What is the InChIKey of N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide?

The InChIKey is FVVKRSMRXIOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-23(2)24(3)36(6,16-19-38-29(41)15-20-40-32(42)30-27-13-14-28(47-27)31(30)33(40)43)46-22-17-35(4,5)34(44)39-18-7-8-21-45-26-11-9-25(37)10-12-26/h9-14,23-24H,7-8,15-22,37H2,1-6H3,(H,38,41)(H,39,44).

What are the key properties of N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide?

N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide has a molecular weight of 650.82 g/mol, XLogP of 5.40, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide is sourced from PubChem (CID 123953321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123953321 — identifiers, structure, computed properties (public domain)

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