ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate

C21H27N3O3 — CID 54482720

IUPACethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate
SMILESCCOC(=O)CCCCON=C(c1cccnc1)C(C)(C)c1cccnc1
InChIInChI=1S/C21H27N3O3/c1-4-26-19(25)11-5-6-14-27-24-20(17-9-7-12-22-15-17)21(2,3)18-10-8-13-23-16-18/h7-10,12-13,15-16H,4-6,11,14H2,1-3H3
InChIKeyXQDSMUXWRRJLIL-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.91
Rot. Bonds10

About ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate

ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate (PubChem CID 54482720) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate
PubChem CID54482720
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate
SMILESCCOC(=O)CCCCON=C(c1cccnc1)C(C)(C)c1cccnc1
InChIInChI=1S/C21H27N3O3/c1-4-26-19(25)11-5-6-14-27-24-20(17-9-7-12-22-15-17)21(2,3)18-10-8-13-23-16-18/h7-10,12-13,15-16H,4-6,11,14H2,1-3H3
InChIKeyXQDSMUXWRRJLIL-UHFFFAOYSA-N
XLogP3.91
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.91
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

ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
5-ethoxy-1-pyridin-3-ylpentan-1-one
CID 121009142
ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
CID 10548707
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
CID 6710382
ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
CID 10495395
methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
CID 115233553
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
ethyl 3-(pyridin-3-ylamino)propanoate;hydrochloride
CID 172819614
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl 3-methyl-4-(4-methylphenyl)-3-pyridin-3-ylbutanoate
CID 18624181

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate?
The IUPAC name of ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate (CID 54482720) is ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate.
What is the SMILES notation for ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate?
The canonical SMILES for ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate is CCOC(=O)CCCCON=C(c1cccnc1)C(C)(C)c1cccnc1.
What is the InChIKey of ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate?
The InChIKey is XQDSMUXWRRJLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-26-19(25)11-5-6-14-27-24-20(17-9-7-12-22-15-17)21(2,3)18-10-8-13-23-16-18/h7-10,12-13,15-16H,4-6,11,14H2,1-3H3.
What are the key properties of ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate?
ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate has a molecular weight of 369.47 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate is sourced from PubChem (CID 54482720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).