3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

C20H23ClN2O5 — CID 14271877

IUPAC3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(COCCN)nc(C)c(C(=O)OC)c1-c1ccccc1Cl
InChIInChI=1S/C20H23ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8H,4,9-11,22H2,1-3H3
InChIKeyAPZSGEHAFPIYQZ-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.15
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate (PubChem CID 14271877) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
PubChem CID14271877
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(COCCN)nc(C)c(C(=O)OC)c1-c1ccccc1Cl
InChIInChI=1S/C20H23ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8H,4,9-11,22H2,1-3H3
InChIKeyAPZSGEHAFPIYQZ-UHFFFAOYSA-N
XLogP3.15
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dehydrofelodipine
CID 62970
Diethyl 2,6-Dimethyl-4-Phenylpyridine-3,5-Dicarboxylate
CID 629929
2-((4-(2-Chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridyl)methoxy)acetic acid
CID 14271878
3-Ethyl 5-propyl 4,6-dimethyl-2-phenylpyridine-3,5-dicarboxylate
CID 10569216
Diethyl 4-ethyl-2-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10688603
Diethyl 4-(3-aminophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 2229373
2-((2-Aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-3,5-pyridinedicarboxylic acid, 3-ethyl ester
CID 14271885
2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium
CID 1478
Diethyl 2,4-diethyl-6-phenylpyridine-3,5-dicarboxylate
CID 44413083
3-Ethyl 5-propyl 2,4-diethyl-6-phenylpyridine-3,5-dicarboxylate
CID 44413084
3-Ethyl 5-propyl 2-ethyl-6-phenyl-4-propylpyridine-3,5-dicarboxylate
CID 44413097
Dipropyl 2-(3-chlorophenyl)-4,6-diethylpyridine-3,5-dicarboxylate
CID 44413098

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate (CID 14271877) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(COCCN)nc(C)c(C(=O)OC)c1-c1ccccc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
The InChIKey is APZSGEHAFPIYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8H,4,9-11,22H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate has a molecular weight of 406.87 g/mol, XLogP of 3.15, 8 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-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 14271877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).