diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C38H62N2O6 — CID 10175523

IUPACdiethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OCC)c1C1C(C(=O)OCC)=C(C)N(C)C(OCCN)=C1C(=O)OCC
InChIInChI=1S/C38H62N2O6/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-24-30-25-23-26-31(43-8-2)33(30)34-32(37(41)44-9-3)29(5)40(6)36(46-28-27-39)35(34)38(42)45-10-4/h23,25-26,34H,7-22,24,27-28,39H2,1-6H3
InChIKeyAEKQJKRZPMNQBK-UHFFFAOYSA-N
MW642.92 g/mol
LogP8.34
Rot. Bonds24

About diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 10175523) has the molecular formula C38H62N2O6 and a molecular weight of 642.92 g/mol. Its IUPAC name is diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID10175523
Molecular FormulaC38H62N2O6
Molecular Weight642.92 g/mol
Exact Mass642.46
IUPAC Namediethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OCC)c1C1C(C(=O)OCC)=C(C)N(C)C(OCCN)=C1C(=O)OCC
InChIInChI=1S/C38H62N2O6/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-24-30-25-23-26-31(43-8-2)33(30)34-32(37(41)44-9-3)29(5)40(6)36(46-28-27-39)35(34)38(42)45-10-4/h23,25-26,34H,7-22,24,27-28,39H2,1-6H3
InChIKeyAEKQJKRZPMNQBK-UHFFFAOYSA-N
XLogP8.34
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10436532
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate
CID 10218782
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-ethoxy-6-heptadecylphenol
CID 10499794
1-decyl-2-ethoxybenzene
CID 175243335
2-(3-ethoxy-2-heptoxyphenyl)ethanamine
CID 60905453
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
bis(2,3-dihexylphenyl) carbonate
CID 67179233
2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid
CID 22574560
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 10175523) is diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OCC)c1C1C(C(=O)OCC)=C(C)N(C)C(OCCN)=C1C(=O)OCC.
What is the InChIKey of diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AEKQJKRZPMNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O6/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-24-30-25-23-26-31(43-8-2)33(30)34-32(37(41)44-9-3)29(5)40(6)36(46-28-27-39)35(34)38(42)45-10-4/h23,25-26,34H,7-22,24,27-28,39H2,1-6H3.
What are the key properties of diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 642.92 g/mol, XLogP of 8.34, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10175523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).