tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide

C19H32IN3O2 — CID 111816209

IUPACtert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCCCC(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C19H31N3O2.HI/c1-14-11-15(2)13-16(12-14)22-18(20)21-10-8-6-7-9-17(23)24-19(3,4)5;/h11-13H,6-10H2,1-5H3,(H3,20,21,22);1H
InChIKeyIRZWPJIXECDBKT-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide

tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide (PubChem CID 111816209) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
PubChem CID111816209
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Nametert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCCCC(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C19H31N3O2.HI/c1-14-11-15(2)13-16(12-14)22-18(20)21-10-8-6-7-9-17(23)24-19(3,4)5;/h11-13H,6-10H2,1-5H3,(H3,20,21,22);1H
InChIKeyIRZWPJIXECDBKT-UHFFFAOYSA-N
XLogP4.55
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.55
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

tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
N-[2-[[amino-(3,5-dimethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094961
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide (CID 111816209) is tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCCCC(=O)OC(C)(C)C)c1.I.
What is the InChIKey of tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide?
The InChIKey is IRZWPJIXECDBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-14-11-15(2)13-16(12-14)22-18(20)21-10-8-6-7-9-17(23)24-19(3,4)5;/h11-13H,6-10H2,1-5H3,(H3,20,21,22);1H.
What are the key properties of tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide?
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111816209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).