3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C23H29ClN2O5 — CID 154550828

About 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 154550828) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 154550828
• Molecular Formula: C23H29ClN2O5
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.18
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCN)N(C)C(C)=C(C(=O)OC)C1/C=C/c1ccccc1Cl
• InChI: InChI=1S/C23H29ClN2O5/c1-5-31-23(28)21-17(11-10-16-8-6-7-9-18(16)24)20(22(27)29-4)15(2)26(3)19(21)14-30-13-12-25/h6-11,17H,5,12-14,25H2,1-4H3/b11-10+
• InChIKey: PUGBZOMYLDGFCG-ZHACJKMWSA-N
• XLogP: 3.15
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 154550828) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN)N(C)C(C)=C(C(=O)OC)C1/C=C/c1ccccc1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

The InChIKey is PUGBZOMYLDGFCG-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-5-31-23(28)21-17(11-10-16-8-6-7-9-18(16)24)20(22(27)29-4)15(2)26(3)19(21)14-30-13-12-25/h6-11,17H,5,12-14,25H2,1-4H3/b11-10+.

What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 448.95 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-[(E)-2-(2-chlorophenyl)ethenyl]-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 154550828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).