tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate

C19H31N3O3 — CID 111811346

IUPACtert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
SMILESCOc1ccccc1N/C(N)=N/CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-17(23)13-7-5-6-10-14-21-18(20)22-15-11-8-9-12-16(15)24-4/h8-9,11-12H,5-7,10,13-14H2,1-4H3,(H3,20,21,22)
InChIKeyLDUYNOVHMCHGLX-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate

tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate (PubChem CID 111811346) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
PubChem CID111811346
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
SMILESCOc1ccccc1N/C(N)=N/CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-17(23)13-7-5-6-10-14-21-18(20)22-15-11-8-9-12-16(15)24-4/h8-9,11-12H,5-7,10,13-14H2,1-4H3,(H3,20,21,22)
InChIKeyLDUYNOVHMCHGLX-UHFFFAOYSA-N
XLogP3.71
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.71
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'}

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Related Compounds

tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
1-(2-methoxyphenyl)-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063389
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
1-(2-methoxyphenyl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111817888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate (CID 111811346) is tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate is COc1ccccc1N/C(N)=N/CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate?
The InChIKey is LDUYNOVHMCHGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-17(23)13-7-5-6-10-14-21-18(20)22-15-11-8-9-12-16(15)24-4/h8-9,11-12H,5-7,10,13-14H2,1-4H3,(H3,20,21,22).
What are the key properties of tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate?
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate has a molecular weight of 349.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate is sourced from PubChem (CID 111811346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).