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

C19H29IN6O2 — CID 111699124

IUPACethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OCC)cc1)NCCn1cnnc1CC.I
InChIInChI=1S/C19H28N6O2.HI/c1-4-17-24-23-14-25(17)12-11-21-19(20-5-2)22-13-15-7-9-16(10-8-15)18(26)27-6-3;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVOPIDXFPKSAKKZ-UHFFFAOYSA-N
MW500.39 g/mol
LogP2.39
Rot. Bonds9

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

ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111699124) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111699124
Molecular FormulaC19H29IN6O2
Molecular Weight500.39 g/mol
Exact Mass500.14
IUPAC Nameethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OCC)cc1)NCCn1cnnc1CC.I
InChIInChI=1S/C19H28N6O2.HI/c1-4-17-24-23-14-25(17)12-11-21-19(20-5-2)22-13-15-7-9-16(10-8-15)18(26)27-6-3;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVOPIDXFPKSAKKZ-UHFFFAOYSA-N
XLogP2.39
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 52.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111698398
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
N-[4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111699329
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111699371
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701636
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111698990
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide (CID 111699124) is ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OCC)cc1)NCCn1cnnc1CC.I.
What is the InChIKey of ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is VOPIDXFPKSAKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-4-17-24-23-14-25(17)12-11-21-19(20-5-2)22-13-15-7-9-16(10-8-15)18(26)27-6-3;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide?
ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111699124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).