methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate

C16H25N3O2 — CID 111040549

IUPACmethyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
SMILESCOC(=O)CCCCCC/N=C(\N)Nc1ccc(C)cc1
InChIInChI=1S/C16H25N3O2/c1-13-8-10-14(11-9-13)19-16(17)18-12-6-4-3-5-7-15(20)21-2/h8-11H,3-7,12H2,1-2H3,(H3,17,18,19)
InChIKeyMNTKBQYSWRBOJX-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.85
Rot. Bonds8

About methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate

methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate (PubChem CID 111040549) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
PubChem CID111040549
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Namemethyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
SMILESCOC(=O)CCCCCC/N=C(\N)Nc1ccc(C)cc1
InChIInChI=1S/C16H25N3O2/c1-13-8-10-14(11-9-13)19-16(17)18-12-6-4-3-5-7-15(20)21-2/h8-11H,3-7,12H2,1-2H3,(H3,17,18,19)
InChIKeyMNTKBQYSWRBOJX-UHFFFAOYSA-N
XLogP2.85
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.85
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'}

Analyze methyl 7-[[amino-(4-methylanilino)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

methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
CID 111098585
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate?
The IUPAC name of methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate (CID 111040549) is methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate.
What is the SMILES notation for methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate?
The canonical SMILES for methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate is COC(=O)CCCCCC/N=C(\N)Nc1ccc(C)cc1.
What is the InChIKey of methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate?
The InChIKey is MNTKBQYSWRBOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-8-10-14(11-9-13)19-16(17)18-12-6-4-3-5-7-15(20)21-2/h8-11H,3-7,12H2,1-2H3,(H3,17,18,19).
What are the key properties of methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate?
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate has a molecular weight of 291.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate is sourced from PubChem (CID 111040549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).