ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate

C15H27N3O2 — CID 139230561

IUPACethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate
SMILESCCCCCCC/C=N/N(C#N)CCCC(=O)OCC
InChIInChI=1S/C15H27N3O2/c1-3-5-6-7-8-9-12-17-18(14-16)13-10-11-15(19)20-4-2/h12H,3-11,13H2,1-2H3/b17-12+
InChIKeyKFLRUYLLLNHEOU-SFQUDFHCSA-N
MW281.40 g/mol
LogP3.46
Rot. Bonds12

About ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate

ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate (PubChem CID 139230561) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate
PubChem CID139230561
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate
SMILESCCCCCCC/C=N/N(C#N)CCCC(=O)OCC
InChIInChI=1S/C15H27N3O2/c1-3-5-6-7-8-9-12-17-18(14-16)13-10-11-15(19)20-4-2/h12H,3-11,13H2,1-2H3/b17-12+
InChIKeyKFLRUYLLLNHEOU-SFQUDFHCSA-N
XLogP3.46
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 (6E)-6-[cyano(hexyl)hydrazinylidene]hexanoate
CID 139230558
[(4E)-4-[cyano(hexyl)hydrazinylidene]butyl] acetate
CID 139230559
ethyl (6E)-6-[cyano-(4-ethoxy-4-oxobutyl)hydrazinylidene]hexanoate
CID 139230562
ethyl 4-[[(E)-4-acetyloxybutylideneamino]-cyanoamino]butanoate
CID 139230563
Ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate
CID 163607107

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate?
The IUPAC name of ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate (CID 139230561) is ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate.
What is the SMILES notation for ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate?
The canonical SMILES for ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate is CCCCCCC/C=N/N(C#N)CCCC(=O)OCC.
What is the InChIKey of ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate?
The InChIKey is KFLRUYLLLNHEOU-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-5-6-7-8-9-12-17-18(14-16)13-10-11-15(19)20-4-2/h12H,3-11,13H2,1-2H3/b17-12+.
What are the key properties of ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate?
ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate has a molecular weight of 281.40 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate is sourced from PubChem (CID 139230561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).