ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate

C12H23N3O2 — CID 111025670

IUPACethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)N1CCCCC1
InChIInChI=1S/C12H23N3O2/c1-2-17-11(16)7-6-8-14-12(13)15-9-4-3-5-10-15/h2-10H2,1H3,(H2,13,14)
InChIKeyJMYLRDNBRYXIPY-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.13
Rot. Bonds5

About ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate

ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate (PubChem CID 111025670) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
PubChem CID111025670
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nameethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)N1CCCCC1
InChIInChI=1S/C12H23N3O2/c1-2-17-11(16)7-6-8-14-12(13)15-9-4-3-5-10-15/h2-10H2,1H3,(H2,13,14)
InChIKeyJMYLRDNBRYXIPY-UHFFFAOYSA-N
XLogP1.13
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 111025639
propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 110062083
methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040598
tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
CID 111816215
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
3-[[amino(piperidin-1-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111054620
N'-propylazocane-1-carboximidamide
CID 62361040
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028871
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
N'-(3-butoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 111025862
ethyl 4-piperidin-1-ylbutanoate
CID 14044356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate (CID 111025670) is ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate is CCOC(=O)CCC/N=C(\N)N1CCCCC1.
What is the InChIKey of ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate?
The InChIKey is JMYLRDNBRYXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-17-11(16)7-6-8-14-12(13)15-9-4-3-5-10-15/h2-10H2,1H3,(H2,13,14).
What are the key properties of ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate?
ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate is sourced from PubChem (CID 111025670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).