ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate

C14H22N2O5 — CID 66715759

IUPACethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate
SMILESCCOC(=O)CC(C)NCCOc1ccnc(C(O)O)c1
InChIInChI=1S/C14H22N2O5/c1-3-20-13(17)8-10(2)15-6-7-21-11-4-5-16-12(9-11)14(18)19/h4-5,9-10,14-15,18-19H,3,6-8H2,1-2H3
InChIKeyLRFGXWWGTWVXQI-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.37
Rot. Bonds9

About ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate

ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate (PubChem CID 66715759) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate
PubChem CID66715759
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nameethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate
SMILESCCOC(=O)CC(C)NCCOc1ccnc(C(O)O)c1
InChIInChI=1S/C14H22N2O5/c1-3-20-13(17)8-10(2)15-6-7-21-11-4-5-16-12(9-11)14(18)19/h4-5,9-10,14-15,18-19H,3,6-8H2,1-2H3
InChIKeyLRFGXWWGTWVXQI-UHFFFAOYSA-N
XLogP0.37
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419
tert-butyl 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67427098
4-[3-(propan-2-ylamino)propoxy]pyridine-2-carboxamide
CID 62347462
2-(4-ethoxy-2-pyridinyl)propanoic acid
CID 83879247
ethyl 3,4-dihydroxy-4-(4-methyl-2-pyridinyl)butanoate
CID 171896871
ethyl 3-[3-(2-hydroxyethoxy)propylamino]butanoate
CID 106305458
ethyl 3-(4-propoxyanilino)butanoate
CID 62328151
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 3-[2-[ethyl(methyl)amino]ethylamino]butanoate
CID 62636773
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401378
ethyl 3-(2-but-3-enoxyethylamino)butanoate
CID 106401724
ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate
CID 123744709

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate?
The IUPAC name of ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate (CID 66715759) is ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate.
What is the SMILES notation for ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate?
The canonical SMILES for ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate is CCOC(=O)CC(C)NCCOc1ccnc(C(O)O)c1.
What is the InChIKey of ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate?
The InChIKey is LRFGXWWGTWVXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-3-20-13(17)8-10(2)15-6-7-21-11-4-5-16-12(9-11)14(18)19/h4-5,9-10,14-15,18-19H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate?
ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate has a molecular weight of 298.34 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethylamino]butanoate is sourced from PubChem (CID 66715759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).