2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride

C33H39Cl2F2N5O3 — CID 158688276

About 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride

2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride (PubChem CID 158688276) has the molecular formula C33H39Cl2F2N5O3 and a molecular weight of 662.61 g/mol. Its IUPAC name is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride
• PubChem CID: 158688276
• Molecular Formula: C33H39Cl2F2N5O3
• Molecular Weight: 662.61 g/mol
• Exact Mass: 661.24
• IUPAC Name: 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride
• SMILES: Cl.Cl.Fc1ccc2c(C3CCNCC3)noc2c1.Nc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C21H24FN3O2.C12H13FN2O.2ClH/c22-16-6-7-17-20(14-16)27-24-21(17)15-8-11-25(12-9-15)10-3-13-26-19-5-2-1-4-18(19)23;13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;;/h1-2,4-7,14-15H,3,8-13,23H2;1-2,7-8,14H,3-6H2;2*1H
• InChIKey: VBNSFSQAIBBGDQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride?

The IUPAC name of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride (CID 158688276) is 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride.

What is the SMILES notation for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride?

The canonical SMILES for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride is Cl.Cl.Fc1ccc2c(C3CCNCC3)noc2c1.Nc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride?

The InChIKey is VBNSFSQAIBBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.C12H13FN2O.2ClH/c22-16-6-7-17-20(14-16)27-24-21(17)15-8-11-25(12-9-15)10-3-13-26-19-5-2-1-4-18(19)23;13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;;/h1-2,4-7,14-15H,3,8-13,23H2;1-2,7-8,14H,3-6H2;2*1H.

What are the key properties of 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride?

2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride has a molecular weight of 662.61 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride is sourced from PubChem (CID 158688276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).