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

C16H21N3O4 — CID 20653024

IUPACmethyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate
SMILESCC/N=C(C)/C(C)=N/Oc1cccnc1/C(=C/OC)C(=O)OC
InChIInChI=1S/C16H21N3O4/c1-6-17-11(2)12(3)19-23-14-8-7-9-18-15(14)13(10-21-4)16(20)22-5/h7-10H,6H2,1-5H3/b13-10-,17-11+,19-12+
InChIKeyHUQQJVDVZLRBFM-DYGWAENKSA-N
MW319.36 g/mol
LogP2.48
Rot. Bonds7

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

methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate (PubChem CID 20653024) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate
PubChem CID20653024
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate
SMILESCC/N=C(C)/C(C)=N/Oc1cccnc1/C(=C/OC)C(=O)OC
InChIInChI=1S/C16H21N3O4/c1-6-17-11(2)12(3)19-23-14-8-7-9-18-15(14)13(10-21-4)16(20)22-5/h7-10H,6H2,1-5H3/b13-10-,17-11+,19-12+
InChIKeyHUQQJVDVZLRBFM-DYGWAENKSA-N
XLogP2.48
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate (CID 20653024) is methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate is CC/N=C(C)/C(C)=N/Oc1cccnc1/C(=C/OC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate?
The InChIKey is HUQQJVDVZLRBFM-DYGWAENKSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-6-17-11(2)12(3)19-23-14-8-7-9-18-15(14)13(10-21-4)16(20)22-5/h7-10H,6H2,1-5H3/b13-10-,17-11+,19-12+.
What are the key properties of methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[3-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-2-pyridinyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 20653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).