tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate

C19H31N3O3 — CID 111811354

IUPACtert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
SMILESCOc1ccc(N/C(N)=N/CCCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-17(23)9-7-5-6-8-14-21-18(20)22-15-10-12-16(24-4)13-11-15/h10-13H,5-9,14H2,1-4H3,(H3,20,21,22)
InChIKeyRSDSVABNZHCWBR-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate

tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate (PubChem CID 111811354) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
PubChem CID111811354
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
SMILESCOc1ccc(N/C(N)=N/CCCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-17(23)9-7-5-6-8-14-21-18(20)22-15-10-12-16(24-4)13-11-15/h10-13H,5-9,14H2,1-4H3,(H3,20,21,22)
InChIKeyRSDSVABNZHCWBR-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 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098552
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate (CID 111811354) is tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate is COc1ccc(N/C(N)=N/CCCCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate?
The InChIKey is RSDSVABNZHCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-17(23)9-7-5-6-8-14-21-18(20)22-15-10-12-16(24-4)13-11-15/h10-13H,5-9,14H2,1-4H3,(H3,20,21,22).
What are the key properties of tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate?
tert-butyl 7-[[amino-(4-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-(4-methoxyanilino)methylidene]amino]heptanoate is sourced from PubChem (CID 111811354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).