3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H27N3O5 — CID 143774748

IUPAC3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1N
InChIInChI=1S/C20H27N3O5/c1-4-28-20(25)18-15(11-27-10-9-21)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)22/h5-8,17,23H,4,9-11,21-22H2,1-3H3
InChIKeyABYWLHNLLAVNJV-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.20
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 143774748) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID143774748
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1N
InChIInChI=1S/C20H27N3O5/c1-4-28-20(25)18-15(11-27-10-9-21)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)22/h5-8,17,23H,4,9-11,21-22H2,1-3H3
InChIKeyABYWLHNLLAVNJV-UHFFFAOYSA-N
XLogP1.20
TPSA125.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(methylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 158028080
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid
CID 53241216
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
CID 10175242
2-aminobutanedioic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10119719
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163285655

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 143774748) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1N.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ABYWLHNLLAVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-28-20(25)18-15(11-27-10-9-21)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)22/h5-8,17,23H,4,9-11,21-22H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 143774748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).