N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide

C33H49N3O6 — CID 71122102

About N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide

N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 71122102) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 71122102
• Molecular Formula: C33H49N3O6
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.36
• IUPAC Name: N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NCCOC)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H49N3O6/c1-33(2,32(37)34-13-17-39-4)21-26-20-28(25-8-10-27(40-5)11-9-25)31(22-35-26)42-23-24-7-12-30-29(19-24)36(15-18-41-30)14-6-16-38-3/h7-12,19,26,28,31,35H,6,13-18,20-23H2,1-5H3,(H,34,37)/t26-,28?,31-/m0/s1
• InChIKey: JZCKKCLLNOHYQD-MUDMQIFWSA-N
• XLogP: 4.14
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	4.14
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 N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide (CID 71122102) is N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)NCCOC)CC3c3ccc(OC)cc3)cc21.

What is the InChIKey of N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

The InChIKey is JZCKKCLLNOHYQD-MUDMQIFWSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-33(2,32(37)34-13-17-39-4)21-26-20-28(25-8-10-27(40-5)11-9-25)31(22-35-26)42-23-24-7-12-30-29(19-24)36(15-18-41-30)14-6-16-38-3/h7-12,19,26,28,31,35H,6,13-18,20-23H2,1-5H3,(H,34,37)/t26-,28?,31-/m0/s1.

What are the key properties of N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 583.77 g/mol, XLogP of 4.14, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-3-[(2S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71122102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).