N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H32N2O9 — CID 171670245

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670245) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670245
• Molecular Formula: C25H32N2O9
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COCCCN(Cc1ccc2c(c1)CCO2)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H24N2O2.C6H8O7/c1-22-11-4-10-21(15-18-5-2-3-9-20-18)14-16-6-7-19-17(13-16)8-12-23-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-7,9,13H,4,8,10-12,14-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: SAICAOKJZXGOLL-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 166.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670245) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is COCCCN(Cc1ccc2c(c1)CCO2)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is SAICAOKJZXGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C6H8O7/c1-22-11-4-10-21(15-18-5-2-3-9-20-18)14-16-6-7-19-17(13-16)8-12-23-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-7,9,13H,4,8,10-12,14-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 1.81, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).