propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide

C13H26IN3O2 — CID 110062083

IUPACpropan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
SMILESCC(C)OC(=O)CCC/N=C(\N)N1CCCCC1.I
InChIInChI=1S/C13H25N3O2.HI/c1-11(2)18-12(17)7-6-8-15-13(14)16-9-4-3-5-10-16;/h11H,3-10H2,1-2H3,(H2,14,15);1H
InChIKeyVPIOZQUBNOYTBQ-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.14
Rot. Bonds5

About propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide

propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide (PubChem CID 110062083) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
PubChem CID110062083
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Namepropan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
SMILESCC(C)OC(=O)CCC/N=C(\N)N1CCCCC1.I
InChIInChI=1S/C13H25N3O2.HI/c1-11(2)18-12(17)7-6-8-15-13(14)16-9-4-3-5-10-16;/h11H,3-10H2,1-2H3,(H2,14,15);1H
InChIKeyVPIOZQUBNOYTBQ-UHFFFAOYSA-N
XLogP2.14
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[[amino(morpholin-4-yl)methylidene]amino]butanoate;hydroiodide
CID 110062039
ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
CID 111025670
methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040598
propan-2-yl 3-[[amino(thiomorpholin-4-yl)methylidene]amino]propanoate;hydroiodide
CID 111037125
tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
CID 111816215
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
propan-2-yl 4-[[amino-(cyclohexylamino)methylidene]amino]butanoate;hydroiodide
CID 110062086
N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide
CID 86779285
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-2-methylpropanamide
CID 109467785
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028871
methyl 7-[[amino(morpholin-4-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040526

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide (CID 110062083) is propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide is CC(C)OC(=O)CCC/N=C(\N)N1CCCCC1.I.
What is the InChIKey of propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
The InChIKey is VPIOZQUBNOYTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-11(2)18-12(17)7-6-8-15-13(14)16-9-4-3-5-10-16;/h11H,3-10H2,1-2H3,(H2,14,15);1H.
What are the key properties of propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide?
propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 110062083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).