N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

C37H49N3O8 — CID 69106973

About N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (PubChem CID 69106973) has the molecular formula C37H49N3O8 and a molecular weight of 663.81 g/mol. Its IUPAC name is N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
• PubChem CID: 69106973
• Molecular Formula: C37H49N3O8
• Molecular Weight: 663.81 g/mol
• Exact Mass: 663.35
• IUPAC Name: N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
• SMILES: COc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)C(C)N)CC2OCCOc2ccccc2CCNC(C)=O)cc1
• InChI: InChI=1S/C37H49N3O8/c1-26(38)37(43)40-23-32(42)36(35(24-40)48-22-21-47-34-12-7-4-9-28(34)17-18-39-27(2)41)29-13-15-31(16-14-29)46-20-8-19-45-25-30-10-5-6-11-33(30)44-3/h4-7,9-16,26,32,35-36,42H,8,17-25,38H2,1-3H3,(H,39,41)
• InChIKey: DSHWRGSZIDNTFR-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.81
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

The IUPAC name of N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (CID 69106973) is N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)C(C)N)CC2OCCOc2ccccc2CCNC(C)=O)cc1.

What is the InChIKey of N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

The InChIKey is DSHWRGSZIDNTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O8/c1-26(38)37(43)40-23-32(42)36(35(24-40)48-22-21-47-34-12-7-4-9-28(34)17-18-39-27(2)41)29-13-15-31(16-14-29)46-20-8-19-45-25-30-10-5-6-11-33(30)44-3/h4-7,9-16,26,32,35-36,42H,8,17-25,38H2,1-3H3,(H,39,41).

What are the key properties of N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide has a molecular weight of 663.81 g/mol, XLogP of 3.46, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 69106973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).