methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate

C16H25N3O2 — CID 111029138

IUPACmethyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
SMILESCCc1ccc(N/C(N)=N/CCCCCC(=O)OC)cc1
InChIInChI=1S/C16H25N3O2/c1-3-13-8-10-14(11-9-13)19-16(17)18-12-6-4-5-7-15(20)21-2/h8-11H,3-7,12H2,1-2H3,(H3,17,18,19)
InChIKeySHXVANUOAORKRN-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.71
Rot. Bonds8

About methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate

methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate (PubChem CID 111029138) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
PubChem CID111029138
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Namemethyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
SMILESCCc1ccc(N/C(N)=N/CCCCCC(=O)OC)cc1
InChIInChI=1S/C16H25N3O2/c1-3-13-8-10-14(11-9-13)19-16(17)18-12-6-4-5-7-15(20)21-2/h8-11H,3-7,12H2,1-2H3,(H3,17,18,19)
InChIKeySHXVANUOAORKRN-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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'}

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Related Compounds

methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813
propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
CID 111037110
1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098586
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
3-[[amino-(4-ethylanilino)methylidene]amino]-N-propylpropanamide
CID 111077891

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate?
The IUPAC name of methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate (CID 111029138) is methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate.
What is the SMILES notation for methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate?
The canonical SMILES for methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate is CCc1ccc(N/C(N)=N/CCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate?
The InChIKey is SHXVANUOAORKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-13-8-10-14(11-9-13)19-16(17)18-12-6-4-5-7-15(20)21-2/h8-11H,3-7,12H2,1-2H3,(H3,17,18,19).
What are the key properties of methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate?
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate has a molecular weight of 291.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate is sourced from PubChem (CID 111029138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).