methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate

C19H28N6O2 — CID 111700341

IUPACmethyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)NCCn1cnnc1CC
InChIInChI=1S/C19H28N6O2/c1-4-17-24-23-14-25(17)13-12-22-19(20-5-2)21-11-10-15-6-8-16(9-7-15)18(26)27-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyWXTKLTAXYLAZMX-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.42
Rot. Bonds9

About methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate

methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate (PubChem CID 111700341) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
PubChem CID111700341
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Namemethyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
SMILESCCN/C(=N\CCc1ccc(C(=O)OC)cc1)NCCn1cnnc1CC
InChIInChI=1S/C19H28N6O2/c1-4-17-24-23-14-25(17)13-12-22-19(20-5-2)21-11-10-15-6-8-16(9-7-15)18(26)27-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyWXTKLTAXYLAZMX-UHFFFAOYSA-N
XLogP1.42
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate with MolForge

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Related Compounds

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111700609
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111700342
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111699124
4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111698398
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701356
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111700955
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699498
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate (CID 111700341) is methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate is CCN/C(=N\CCc1ccc(C(=O)OC)cc1)NCCn1cnnc1CC.
What is the InChIKey of methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate?
The InChIKey is WXTKLTAXYLAZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-4-17-24-23-14-25(17)13-12-22-19(20-5-2)21-11-10-15-6-8-16(9-7-15)18(26)27-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,20,21,22).
What are the key properties of methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate?
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate has a molecular weight of 372.47 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate is sourced from PubChem (CID 111700341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).