tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide

C16H34IN3O3 — CID 111811333

IUPACtert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H33N3O3.HI/c1-13(12-21-5)19-15(17)18-11-9-7-6-8-10-14(20)22-16(2,3)4;/h13H,6-12H2,1-5H3,(H3,17,18,19);1H
InChIKeyDDYHLCKJYDXAQJ-UHFFFAOYSA-N
MW443.37 g/mol
LogP2.84
Rot. Bonds10

About tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide

tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111811333) has the molecular formula C16H34IN3O3 and a molecular weight of 443.37 g/mol. Its IUPAC name is tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111811333
Molecular FormulaC16H34IN3O3
Molecular Weight443.37 g/mol
Exact Mass443.16
IUPAC Nametert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H33N3O3.HI/c1-13(12-21-5)19-15(17)18-11-9-7-6-8-10-14(20)22-16(2,3)4;/h13H,6-12H2,1-5H3,(H3,17,18,19);1H
InChIKeyDDYHLCKJYDXAQJ-UHFFFAOYSA-N
XLogP2.84
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.84
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

ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
CID 111025672
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111811447
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide (CID 111811333) is tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide is COCC(C)N/C(N)=N/CCCCCCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is DDYHLCKJYDXAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3.HI/c1-13(12-21-5)19-15(17)18-11-9-7-6-8-10-14(20)22-16(2,3)4;/h13H,6-12H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide?
tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111811333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).