4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine

C31H43N3O5 — CID 143507346

About 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine

4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine (PubChem CID 143507346) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine.

Molecular Properties

• Compound Name: 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine
• PubChem CID: 143507346
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC(OCC#CCN(C)C)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C31H43N3O5/c1-33(2)14-5-6-18-37-29-21-32-22-30(31(29)25-9-11-26(36-4)12-10-25)39-23-24-8-13-28-27(20-24)34(16-19-38-28)15-7-17-35-3/h8-13,20,29-32H,7,14-19,21-23H2,1-4H3/t29?,30-,31?/m0/s1
• InChIKey: NLBOTRWZVNIQBY-HRONLVMISA-N
• XLogP: 3.15
• TPSA: 64.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine?

The IUPAC name of 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine (CID 143507346) is 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine.

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

The canonical SMILES for 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine is COCCCN1CCOc2ccc(CO[C@H]3CNCC(OCC#CCN(C)C)C3c3ccc(OC)cc3)cc21.

What is the InChIKey of 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine?

The InChIKey is NLBOTRWZVNIQBY-HRONLVMISA-N. The full InChI is InChI=1S/C31H43N3O5/c1-33(2)14-5-6-18-37-29-21-32-22-30(31(29)25-9-11-26(36-4)12-10-25)39-23-24-8-13-28-27(20-24)34(16-19-38-28)15-7-17-35-3/h8-13,20,29-32H,7,14-19,21-23H2,1-4H3/t29?,30-,31?/m0/s1.

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

4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine has a molecular weight of 537.70 g/mol, XLogP of 3.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N,N-dimethylbut-2-yn-1-amine is sourced from PubChem (CID 143507346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).