3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide

C34H51N3O6 — CID 69128029

About 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide

3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide (PubChem CID 69128029) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide.

Molecular Properties

• Compound Name: 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide
• PubChem CID: 69128029
• Molecular Formula: C34H51N3O6
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.38
• IUPAC Name: 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide
• SMILES: CNC(=O)C(C)(C)C[C@H]1CC(c2ccc(COCCOC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1
• InChI: InChI=1S/C34H51N3O6/c1-34(2,33(38)35-3)21-28-20-29(27-10-7-25(8-11-27)23-41-18-17-40-5)32(22-36-28)43-24-26-9-12-31-30(19-26)37(14-16-42-31)13-6-15-39-4/h7-12,19,28-29,32,36H,6,13-18,20-24H2,1-5H3,(H,35,38)/t28-,29?,32+/m1/s1
• InChIKey: ICXKFIVABOQKJV-ZDFLVKIYSA-N
• XLogP: 4.28
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

The IUPAC name of 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide (CID 69128029) is 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide.

What is the SMILES notation for 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

The canonical SMILES for 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)C[C@H]1CC(c2ccc(COCCOC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1.

What is the InChIKey of 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

The InChIKey is ICXKFIVABOQKJV-ZDFLVKIYSA-N. The full InChI is InChI=1S/C34H51N3O6/c1-34(2,33(38)35-3)21-28-20-29(27-10-7-25(8-11-27)23-41-18-17-40-5)32(22-36-28)43-24-26-9-12-31-30(19-26)37(14-16-42-31)13-6-15-39-4/h7-12,19,28-29,32,36H,6,13-18,20-24H2,1-5H3,(H,35,38)/t28-,29?,32+/m1/s1.

What are the key properties of 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide?

3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide has a molecular weight of 597.80 g/mol, XLogP of 4.28, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 69128029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).