(4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C36H65NO5 — CID 143053773

About (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 143053773) has the molecular formula C36H65NO5 and a molecular weight of 591.92 g/mol. Its IUPAC name is (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 143053773
• Molecular Formula: C36H65NO5
• Molecular Weight: 591.92 g/mol
• Exact Mass: 591.49
• IUPAC Name: (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: CCCCCC(CCCC)CNC(=O)C(C[C@H](O)CCC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
• InChI: InChI=1S/C36H65NO5/c1-9-11-13-16-29(15-12-10-2)26-37-36(39)33(28(5)6)25-32(38)19-18-31(27(3)4)23-30-17-20-34(41-8)35(24-30)42-22-14-21-40-7/h17,20,24,27-29,31-33,38H,9-16,18-19,21-23,25-26H2,1-8H3,(H,37,39)/t29?,31?,32-,33?/m1/s1
• InChIKey: KHMSLAUXPCWLEV-NJFVZPGHSA-N
• XLogP: 8.23
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.92
LogP ≤ 5	8.23
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 (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 143053773) is (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is CCCCCC(CCCC)CNC(=O)C(C[C@H](O)CCC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.

What is the InChIKey of (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is KHMSLAUXPCWLEV-NJFVZPGHSA-N. The full InChI is InChI=1S/C36H65NO5/c1-9-11-13-16-29(15-12-10-2)26-37-36(39)33(28(5)6)25-32(38)19-18-31(27(3)4)23-30-17-20-34(41-8)35(24-30)42-22-14-21-40-7/h17,20,24,27-29,31-33,38H,9-16,18-19,21-23,25-26H2,1-8H3,(H,37,39)/t29?,31?,32-,33?/m1/s1.

What are the key properties of (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 591.92 g/mol, XLogP of 8.23, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(2-butylheptyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 143053773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).