methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate

C13H27N3O2 — CID 111040539

IUPACmethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
SMILESCCN(CC)/C(N)=N/CCCCCCC(=O)OC
InChIInChI=1S/C13H27N3O2/c1-4-16(5-2)13(14)15-11-9-7-6-8-10-12(17)18-3/h4-11H2,1-3H3,(H2,14,15)
InChIKeyARXLNOXPPHONPT-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.77
Rot. Bonds9

About methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate

methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate (PubChem CID 111040539) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
PubChem CID111040539
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
SMILESCCN(CC)/C(N)=N/CCCCCCC(=O)OC
InChIInChI=1S/C13H27N3O2/c1-4-16(5-2)13(14)15-11-9-7-6-8-10-12(17)18-3/h4-11H2,1-3H3,(H2,14,15)
InChIKeyARXLNOXPPHONPT-UHFFFAOYSA-N
XLogP1.77
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
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'}

Analyze methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111072909
methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
CID 111040562
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
CID 139836174
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
The IUPAC name of methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate (CID 111040539) is methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate.
What is the SMILES notation for methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
The canonical SMILES for methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate is CCN(CC)/C(N)=N/CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
The InChIKey is ARXLNOXPPHONPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-16(5-2)13(14)15-11-9-7-6-8-10-12(17)18-3/h4-11H2,1-3H3,(H2,14,15).
What are the key properties of methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate has a molecular weight of 257.38 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 111040539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).