methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate

C16H21N3O3 — CID 59954813

IUPACmethyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate
SMILESC/C=C(/C(=O)OC)c1cccnc1O/N=C(C)/C(C)=N/CC
InChIInChI=1S/C16H21N3O3/c1-6-13(16(20)21-5)14-9-8-10-18-15(14)22-19-12(4)11(3)17-7-2/h6,8-10H,7H2,1-5H3/b13-6+,17-11+,19-12+
InChIKeyQQLHPPAPIDWGAH-CRWSMSAWSA-N
MW303.36 g/mol
LogP2.89
Rot. Bonds6

About methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate

methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate (PubChem CID 59954813) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate
PubChem CID59954813
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate
SMILESC/C=C(/C(=O)OC)c1cccnc1O/N=C(C)/C(C)=N/CC
InChIInChI=1S/C16H21N3O3/c1-6-13(16(20)21-5)14-9-8-10-18-15(14)22-19-12(4)11(3)17-7-2/h6,8-10H,7H2,1-5H3/b13-6+,17-11+,19-12+
InChIKeyQQLHPPAPIDWGAH-CRWSMSAWSA-N
XLogP2.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate (CID 59954813) is methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate is C/C=C(/C(=O)OC)c1cccnc1O/N=C(C)/C(C)=N/CC.
What is the InChIKey of methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate?
The InChIKey is QQLHPPAPIDWGAH-CRWSMSAWSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-6-13(16(20)21-5)14-9-8-10-18-15(14)22-19-12(4)11(3)17-7-2/h6,8-10H,7H2,1-5H3/b13-6+,17-11+,19-12+.
What are the key properties of methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate?
methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate is sourced from PubChem (CID 59954813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).