4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide

C46H42N4O5 — CID 67071632

About 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide

4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide (PubChem CID 67071632) has the molecular formula C46H42N4O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide.

Molecular Properties

• Compound Name: 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide
• PubChem CID: 67071632
• Molecular Formula: C46H42N4O5
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.32
• IUPAC Name: 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide
• SMILES: CC(=O)NC(C)C#Cc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1.CC(N)C#Cc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1
• InChI: InChI=1S/C24H22N2O3.C22H20N2O2/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-23-14-15-24(25-16-23)28-17-21-6-4-3-5-7-21;1-17(23)7-8-18-9-11-20(12-10-18)26-21-13-14-22(24-15-21)25-16-19-5-3-2-4-6-19/h3-7,10-16,18H,17H2,1-2H3,(H,26,27);2-6,9-15,17H,16,23H2,1H3
• InChIKey: BRCGJZDWMIYBHN-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 117.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide?

The IUPAC name of 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide (CID 67071632) is 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide.

What is the SMILES notation for 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide?

The canonical SMILES for 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide is CC(=O)NC(C)C#Cc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1.CC(N)C#Cc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1.

What is the InChIKey of 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide?

The InChIKey is BRCGJZDWMIYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3.C22H20N2O2/c1-18(26-19(2)27)8-9-20-10-12-22(13-11-20)29-23-14-15-24(25-16-23)28-17-21-6-4-3-5-7-21;1-17(23)7-8-18-9-11-20(12-10-18)26-21-13-14-22(24-15-21)25-16-19-5-3-2-4-6-19/h3-7,10-16,18H,17H2,1-2H3,(H,26,27);2-6,9-15,17H,16,23H2,1H3.

What are the key properties of 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide?

4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide has a molecular weight of 730.87 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-amine;N-[4-[4-[(6-phenylmethoxy-3-pyridinyl)oxy]phenyl]but-3-yn-2-yl]acetamide is sourced from PubChem (CID 67071632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).