methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide

C17H28IN3O2 — CID 111040536

IUPACmethyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
SMILESCOC(=O)CCCCCC/N=C(\N)Nc1ccc(C)c(C)c1.I
InChIInChI=1S/C17H27N3O2.HI/c1-13-9-10-15(12-14(13)2)20-17(18)19-11-7-5-4-6-8-16(21)22-3;/h9-10,12H,4-8,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyGPIQSAVAMUJFLR-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.77
Rot. Bonds8

About methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide

methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111040536) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111040536
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Namemethyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
SMILESCOC(=O)CCCCCC/N=C(\N)Nc1ccc(C)c(C)c1.I
InChIInChI=1S/C17H27N3O2.HI/c1-13-9-10-15(12-14(13)2)20-17(18)19-11-7-5-4-6-8-16(21)22-3;/h9-10,12H,4-8,11H2,1-3H3,(H3,18,19,20);1H
InChIKeyGPIQSAVAMUJFLR-UHFFFAOYSA-N
XLogP3.77
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.77
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-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066560
4-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066104
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide (CID 111040536) is methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide is COC(=O)CCCCCC/N=C(\N)Nc1ccc(C)c(C)c1.I.
What is the InChIKey of methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is GPIQSAVAMUJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-13-9-10-15(12-14(13)2)20-17(18)19-11-7-5-4-6-8-16(21)22-3;/h9-10,12H,4-8,11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide?
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).