N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid

C29H39NO10S — CID 19759102

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid (PubChem CID 19759102) has the molecular formula C29H39NO10S and a molecular weight of 593.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid
• PubChem CID: 19759102
• Molecular Formula: C29H39NO10S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid
• SMILES: COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)C3=C(C(C)C)OCC3)cc2)cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C27H37NO6S.C2H2O4/c1-20(2)27-26(14-18-34-27)35(29,30)23-10-8-22(9-11-23)33-17-6-15-28(3)16-13-21-7-12-24(31-4)25(19-21)32-5;3-1(4)2(5)6/h7-12,19-20H,6,13-18H2,1-5H3;(H,3,4)(H,5,6)
• InChIKey: TVVFLLXXYKPBPU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid (CID 19759102) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)C3=C(C(C)C)OCC3)cc2)cc1OC.O=C(O)C(=O)O.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid?

The InChIKey is TVVFLLXXYKPBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6S.C2H2O4/c1-20(2)27-26(14-18-34-27)35(29,30)23-10-8-22(9-11-23)33-17-6-15-28(3)16-13-21-7-12-24(31-4)25(19-21)32-5;3-1(4)2(5)6/h7-12,19-20H,6,13-18H2,1-5H3;(H,3,4)(H,5,6).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid has a molecular weight of 593.70 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid is sourced from PubChem (CID 19759102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).