N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H33NO9 — CID 155823051

About N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 155823051) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 155823051
• Molecular Formula: C28H33NO9
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C#CCOc1ccc(CN(Cc2ccccc2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H25NO2.C6H8O7/c1-2-14-24-21-12-10-20(11-13-21)17-23(18-22-9-6-15-25-22)16-19-7-4-3-5-8-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-5,7-8,10-13,22H,6,9,14-18H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GBKXNUVUYUAPDY-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 153.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 155823051) is N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is C#CCOc1ccc(CN(Cc2ccccc2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is GBKXNUVUYUAPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2.C6H8O7/c1-2-14-24-21-12-10-20(11-13-21)17-23(18-22-9-6-15-25-22)16-19-7-4-3-5-8-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-5,7-8,10-13,22H,6,9,14-18H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 527.57 g/mol, XLogP of 2.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 155823051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).