3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate

C20H25Cl2N3O5 — CID 141266543

IUPAC3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN)N(NCl)C(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C20H25Cl2N3O5/c1-4-30-20(27)18-15(11-29-10-9-23)25(24-22)12(2)16(19(26)28-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,24H,4,9-11,23H2,1-3H3
InChIKeyKRUCNWYKECYHSL-UHFFFAOYSA-N
MW458.34 g/mol
LogP2.64
Rot. Bonds9

About 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 141266543) has the molecular formula C20H25Cl2N3O5 and a molecular weight of 458.34 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate
PubChem CID141266543
Molecular FormulaC20H25Cl2N3O5
Molecular Weight458.34 g/mol
Exact Mass457.12
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN)N(NCl)C(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C20H25Cl2N3O5/c1-4-30-20(27)18-15(11-29-10-9-23)25(24-22)12(2)16(19(26)28-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,24H,4,9-11,23H2,1-3H3
InChIKeyKRUCNWYKECYHSL-UHFFFAOYSA-N
XLogP2.64
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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
CID 126963619
CID 126963619
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;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
1-O-tert-butyl 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-4H-pyridine-1,3,5-tricarboxylate
CID 169435261
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 158825538
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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate (CID 141266543) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN)N(NCl)C(C)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KRUCNWYKECYHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O5/c1-4-30-20(27)18-15(11-29-10-9-23)25(24-22)12(2)16(19(26)28-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,24H,4,9-11,23H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 458.34 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 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)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 141266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).