tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide

C17H36IN3O2 — CID 111811339

IUPACtert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H35N3O2.HI/c1-14(2)11-13-20-16(18)19-12-9-7-6-8-10-15(21)22-17(3,4)5;/h14H,6-13H2,1-5H3,(H3,18,19,20);1H
InChIKeyHKYWYVIDAIKROH-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.85
Rot. Bonds10

About tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide

tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111811339) has the molecular formula C17H36IN3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111811339
Molecular FormulaC17H36IN3O2
Molecular Weight441.40 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCCCCC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H35N3O2.HI/c1-14(2)11-13-20-16(18)19-12-9-7-6-8-10-15(21)22-17(3,4)5;/h14H,6-13H2,1-5H3,(H3,18,19,20);1H
InChIKeyHKYWYVIDAIKROH-UHFFFAOYSA-N
XLogP3.85
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
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

ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate;hydroiodide
CID 111025588
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
CID 111025589
tert-butyl 7-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811333
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
CID 111087551
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
CID 111804904
tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757746
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111811577
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide (CID 111811339) is tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide is CC(C)CCN/C(N)=N/CCCCCCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is HKYWYVIDAIKROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2.HI/c1-14(2)11-13-20-16(18)19-12-9-7-6-8-10-15(21)22-17(3,4)5;/h14H,6-13H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide?
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111811339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).