tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C17H35IN4O3 — CID 111063009

IUPACtert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCOCCCN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-5-23-12-6-9-19-15(18)20-13-14-7-10-21(11-8-14)16(22)24-17(2,3)4;/h14H,5-13H2,1-4H3,(H3,18,19,20);1H
InChIKeyOXEMMDBKMGAMOG-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.58
Rot. Bonds7

About tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111063009) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111063009
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Nametert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCOCCCN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-5-23-12-6-9-19-15(18)20-13-14-7-10-21(11-8-14)16(22)24-17(2,3)4;/h14H,5-13H2,1-4H3,(H3,18,19,20);1H
InChIKeyOXEMMDBKMGAMOG-UHFFFAOYSA-N
XLogP2.58
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070901
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063039
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-ethoxypropyl)guanidine
CID 111065628
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111212044
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111063009) is tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCOCCCN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is OXEMMDBKMGAMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-5-23-12-6-9-19-15(18)20-13-14-7-10-21(11-8-14)16(22)24-17(2,3)4;/h14H,5-13H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111063009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).