N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H37N3O10 — CID 171672141

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672141) has the molecular formula C27H37N3O10 and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171672141
• Molecular Formula: C27H37N3O10
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=Cn1cc(CN(Cc2ccc(OC)c(OC)c2)CC2CCCO2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H29N3O3.C6H8O7/c1-5-24-14-18(16(2)22-24)13-23(15-19-7-6-10-27-19)12-17-8-9-20(25-3)21(11-17)26-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,8-9,11,14,19H,1,6-7,10,12-13,15H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: SKUYSBOMFLYRJO-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 180.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672141) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is C=Cn1cc(CN(Cc2ccc(OC)c(OC)c2)CC2CCCO2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is SKUYSBOMFLYRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.C6H8O7/c1-5-24-14-18(16(2)22-24)13-23(15-19-7-6-10-27-19)12-17-8-9-20(25-3)21(11-17)26-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,8-9,11,14,19H,1,6-7,10,12-13,15H2,2-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 563.60 g/mol, XLogP of 2.24, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).