methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide

C14H28IN3O2 — CID 111040598

IUPACmethyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
SMILESCOC(=O)CCCCCC/N=C(\N)N1CCCCC1.I
InChIInChI=1S/C14H27N3O2.HI/c1-19-13(18)9-5-2-3-6-10-16-14(15)17-11-7-4-8-12-17;/h2-12H2,1H3,(H2,15,16);1H
InChIKeyWESLXDYDBSEHEH-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.53
Rot. Bonds7

About methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide

methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111040598) has the molecular formula C14H28IN3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
PubChem CID111040598
Molecular FormulaC14H28IN3O2
Molecular Weight397.30 g/mol
Exact Mass397.12
IUPAC Namemethyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
SMILESCOC(=O)CCCCCC/N=C(\N)N1CCCCC1.I
InChIInChI=1S/C14H27N3O2.HI/c1-19-13(18)9-5-2-3-6-10-16-14(15)17-11-7-4-8-12-17;/h2-12H2,1H3,(H2,15,16);1H
InChIKeyWESLXDYDBSEHEH-UHFFFAOYSA-N
XLogP2.53
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.53
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

methyl 7-[[amino(morpholin-4-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040526
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
ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
CID 111025670
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 110062083
benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028871
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
3-[[amino(piperidin-1-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111054620
methyl 6-(azepane-1-carbonylamino)hexanoate
CID 113224252
N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide
CID 86779285

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide (CID 111040598) is methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide is COC(=O)CCCCCC/N=C(\N)N1CCCCC1.I.
What is the InChIKey of methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is WESLXDYDBSEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.HI/c1-19-13(18)9-5-2-3-6-10-16-14(15)17-11-7-4-8-12-17;/h2-12H2,1H3,(H2,15,16);1H.
What are the key properties of methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide?
methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 397.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111040598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).