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

C31H47N3O6 — CID 71169929

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

3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine (PubChem CID 71169929) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine
• PubChem CID: 71169929
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCCCN)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C31H47N3O6/c1-35-14-4-12-34-13-16-39-28-10-7-25(19-27(28)34)23-40-30-21-33-20-29(38-15-3-11-32)31(30)26-8-5-24(6-9-26)22-37-18-17-36-2/h5-10,19,29-31,33H,3-4,11-18,20-23,32H2,1-2H3/t29-,30+,31+/m1/s1
• InChIKey: MJBVBRZKWZNJTR-AYQJTBPPSA-N
• XLogP: 3.09
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine?

The IUPAC name of 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine (CID 71169929) is 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine.

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

The canonical SMILES for 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCCCN)[C@@H]3c3ccc(COCCOC)cc3)cc21.

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

The InChIKey is MJBVBRZKWZNJTR-AYQJTBPPSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-35-14-4-12-34-13-16-39-28-10-7-25(19-27(28)34)23-40-30-21-33-20-29(38-15-3-11-32)31(30)26-8-5-24(6-9-26)22-37-18-17-36-2/h5-10,19,29-31,33H,3-4,11-18,20-23,32H2,1-2H3/t29-,30+,31+/m1/s1.

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

3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine has a molecular weight of 557.73 g/mol, XLogP of 3.09, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-amine is sourced from PubChem (CID 71169929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).