tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide

C16H32IN3O2 — CID 111816215

IUPACtert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
SMILESCC(C)(C)OC(=O)CCCCC/N=C(\N)N1CCCCC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-16(2,3)21-14(20)10-6-4-7-11-18-15(17)19-12-8-5-9-13-19;/h4-13H2,1-3H3,(H2,17,18);1H
InChIKeyYEHADXVZGHQSCR-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide

tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide (PubChem CID 111816215) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
PubChem CID111816215
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
SMILESCC(C)(C)OC(=O)CCCCC/N=C(\N)N1CCCCC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-16(2,3)21-14(20)10-6-4-7-11-18-15(17)19-12-8-5-9-13-19;/h4-13H2,1-3H3,(H2,17,18);1H
InChIKeyYEHADXVZGHQSCR-UHFFFAOYSA-N
XLogP3.31
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.31
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(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040598
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 7-[[amino(morpholin-4-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040526
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
3-[[amino(piperidin-1-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111054620
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide (CID 111816215) is tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide is CC(C)(C)OC(=O)CCCCC/N=C(\N)N1CCCCC1.I.
What is the InChIKey of tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide?
The InChIKey is YEHADXVZGHQSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-16(2,3)21-14(20)10-6-4-7-11-18-15(17)19-12-8-5-9-13-19;/h4-13H2,1-3H3,(H2,17,18);1H.
What are the key properties of tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide?
tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111816215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).