ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate

C17H19N3O3 — CID 10495395

IUPACethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
SMILESCCOC(=O)CCCO/N=C(\c1ccccc1)c1ccncn1
InChIInChI=1S/C17H19N3O3/c1-2-22-16(21)9-6-12-23-20-17(14-7-4-3-5-8-14)15-10-11-18-13-19-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3/b20-17+
InChIKeyMMZOBAWFOIVMFV-LVZFUZTISA-N
MW313.36 g/mol
LogP2.59
Rot. Bonds8

About ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate

ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate (PubChem CID 10495395) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
PubChem CID10495395
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
SMILESCCOC(=O)CCCO/N=C(\c1ccccc1)c1ccncn1
InChIInChI=1S/C17H19N3O3/c1-2-22-16(21)9-6-12-23-20-17(14-7-4-3-5-8-14)15-10-11-18-13-19-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3/b20-17+
InChIKeyMMZOBAWFOIVMFV-LVZFUZTISA-N
XLogP2.59
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid
CID 10731842
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
CID 10762387
4-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
CID 10684529
ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
CID 10548707
(E)-N-butoxy-1-phenyl-1-pyridazin-3-ylmethanimine
CID 10753511
ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
CID 10982669
ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate
CID 54482720
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
N,N-diethyl-2-[[phenyl(pyridin-2-yl)methylidene]amino]oxyethanamine
CID 26478
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
ethyl 5-phenylhex-5-enoate
CID 146276439

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate?
The IUPAC name of ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate (CID 10495395) is ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate.
What is the SMILES notation for ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate?
The canonical SMILES for ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate is CCOC(=O)CCCO/N=C(\c1ccccc1)c1ccncn1.
What is the InChIKey of ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate?
The InChIKey is MMZOBAWFOIVMFV-LVZFUZTISA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-22-16(21)9-6-12-23-20-17(14-7-4-3-5-8-14)15-10-11-18-13-19-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3/b20-17+.
What are the key properties of ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate?
ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate has a molecular weight of 313.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate is sourced from PubChem (CID 10495395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).