tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol

C72H105FN4O14S2 — CID 161057885

About tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol

tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol (PubChem CID 161057885) has the molecular formula C72H105FN4O14S2 and a molecular weight of 1333.78 g/mol. Its IUPAC name is tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol.

Molecular Properties

• Compound Name: tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol
• PubChem CID: 161057885
• Molecular Formula: C72H105FN4O14S2
• Molecular Weight: 1333.78 g/mol
• Exact Mass: 1332.71
• IUPAC Name: tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol
• SMILES: CCCCN(CCCC)CCCO.CCCCc1oc2ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc2c1C(=O)c1ccc(F)cc1.CCCCc1oc2ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
• InChI: InChI=1S/C36H52N2O7S.C25H28FNO6S.C11H25NO/c1-8-11-15-32-33(30-26-28(18-21-31(30)44-32)38(46(7,41)42)35(40)45-36(4,5)6)34(39)27-16-19-29(20-17-27)43-25-14-24-37(22-12-9-2)23-13-10-3;1-6-7-8-21-22(23(28)16-9-11-17(26)12-10-16)19-15-18(13-14-20(19)32-21)27(34(5,30)31)24(29)33-25(2,3)4;1-3-5-8-12(9-6-4-2)10-7-11-13/h16-21,26H,8-15,22-25H2,1-7H3;9-15H,6-8H2,1-5H3;13H,3-11H2,1-2H3
• InChIKey: UCZMLRXBKWKGRE-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 223.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.78
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol?

The IUPAC name of tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol (CID 161057885) is tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol.

What is the SMILES notation for tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol?

The canonical SMILES for tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol is CCCCN(CCCC)CCCO.CCCCc1oc2ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc2c1C(=O)c1ccc(F)cc1.CCCCc1oc2ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.

What is the InChIKey of tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol?

The InChIKey is UCZMLRXBKWKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O7S.C25H28FNO6S.C11H25NO/c1-8-11-15-32-33(30-26-28(18-21-31(30)44-32)38(46(7,41)42)35(40)45-36(4,5)6)34(39)27-16-19-29(20-17-27)43-25-14-24-37(22-12-9-2)23-13-10-3;1-6-7-8-21-22(23(28)16-9-11-17(26)12-10-16)19-15-18(13-14-20(19)32-21)27(34(5,30)31)24(29)33-25(2,3)4;1-3-5-8-12(9-6-4-2)10-7-11-13/h16-21,26H,8-15,22-25H2,1-7H3;9-15H,6-8H2,1-5H3;13H,3-11H2,1-2H3.

What are the key properties of tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol?

tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol has a molecular weight of 1333.78 g/mol, XLogP of 16.50, 34 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol is sourced from PubChem (CID 161057885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).