ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate

C20H23Cl2N3O5 — CID 57237294

IUPACethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CC(C)NC(=O)C(O)c2cc(Cl)c(N)c(Cl)n2)cc1
InChIInChI=1S/C20H23Cl2N3O5/c1-3-29-16(26)10-30-13-6-4-12(5-7-13)8-11(2)24-20(28)18(27)15-9-14(21)17(23)19(22)25-15/h4-7,9,11,18,27H,3,8,10,23H2,1-2H3,(H,24,28)
InChIKeyCKLDUPQEBFOJRF-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.69
Rot. Bonds9

About ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate

ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate (PubChem CID 57237294) has the molecular formula C20H23Cl2N3O5 and a molecular weight of 456.33 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate
PubChem CID57237294
Molecular FormulaC20H23Cl2N3O5
Molecular Weight456.33 g/mol
Exact Mass455.10
IUPAC Nameethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CC(C)NC(=O)C(O)c2cc(Cl)c(N)c(Cl)n2)cc1
InChIInChI=1S/C20H23Cl2N3O5/c1-3-29-16(26)10-30-13-6-4-12(5-7-13)8-11(2)24-20(28)18(27)15-9-14(21)17(23)19(22)25-15/h4-7,9,11,18,27H,3,8,10,23H2,1-2H3,(H,24,28)
InChIKeyCKLDUPQEBFOJRF-UHFFFAOYSA-N
XLogP2.69
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998
ethyl 2-[4-[2-(propylamino)propyl]phenoxy]acetate
CID 115495172
ethyl 2-[4-[2-(benzenesulfonamido)propyl]phenoxy]acetate
CID 14579356
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 123862391
ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate
CID 67933158
ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 67933222
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100584104
ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 70387768
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
CID 59846848
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate (CID 57237294) is ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate is CCOC(=O)COc1ccc(CC(C)NC(=O)C(O)c2cc(Cl)c(N)c(Cl)n2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate?
The InChIKey is CKLDUPQEBFOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O5/c1-3-29-16(26)10-30-13-6-4-12(5-7-13)8-11(2)24-20(28)18(27)15-9-14(21)17(23)19(22)25-15/h4-7,9,11,18,27H,3,8,10,23H2,1-2H3,(H,24,28).
What are the key properties of ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate?
ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate has a molecular weight of 456.33 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 57237294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).