ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate

C14H19IN2O3 — CID 154956611

IUPACethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)CCOc1ccc(I)cn1
InChIInChI=1S/C14H19IN2O3/c1-3-19-14(18)5-4-8-17(2)9-10-20-13-7-6-12(15)11-16-13/h4-7,11H,3,8-10H2,1-2H3/b5-4+
InChIKeyOZRVQGOXIBTGAF-SNAWJCMRSA-N
MW390.22 g/mol
LogP2.12
Rot. Bonds8

About ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate

ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate (PubChem CID 154956611) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate
PubChem CID154956611
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Nameethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)CCOc1ccc(I)cn1
InChIInChI=1S/C14H19IN2O3/c1-3-19-14(18)5-4-8-17(2)9-10-20-13-7-6-12(15)11-16-13/h4-7,11H,3,8-10H2,1-2H3/b5-4+
InChIKeyOZRVQGOXIBTGAF-SNAWJCMRSA-N
XLogP2.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
CID 134519421
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]carbamic acid
CID 134519276
2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
CID 134543965
ethyl (E)-5-(2-iodophenoxy)pent-2-enoate
CID 11508466
ethyl 4-triphenylsilylbut-2-enoate
CID 71362828
ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
CID 80549034
2-[(5-iodo-2-pyridinyl)oxy]ethanamine
CID 134519401
ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
CID 80549540
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
2-[2-[2-[(5-iodo-2-pyridinyl)oxy]ethoxy]ethoxy]ethanol
CID 56849565

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate (CID 154956611) is ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate is CCOC(=O)/C=C/CN(C)CCOc1ccc(I)cn1.
What is the InChIKey of ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate?
The InChIKey is OZRVQGOXIBTGAF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-3-19-14(18)5-4-8-17(2)9-10-20-13-7-6-12(15)11-16-13/h4-7,11H,3,8-10H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate?
ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate has a molecular weight of 390.22 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-methylamino]but-2-enoate is sourced from PubChem (CID 154956611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).