tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C20H39IN8O2 — CID 111701548

IUPACtert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NCCn1cnnc1CC.I
InChIInChI=1S/C20H38N8O2.HI/c1-6-17-25-24-16-28(17)11-9-23-18(21-7-2)22-8-10-26-12-14-27(15-13-26)19(29)30-20(3,4)5;/h16H,6-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyVCBRQHYJLHRXMG-UHFFFAOYSA-N
MW550.49 g/mol
LogP1.57
Rot. Bonds8

About tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111701548) has the molecular formula C20H39IN8O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111701548
Molecular FormulaC20H39IN8O2
Molecular Weight550.49 g/mol
Exact Mass550.22
IUPAC Nametert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NCCn1cnnc1CC.I
InChIInChI=1S/C20H38N8O2.HI/c1-6-17-25-24-16-28(17)11-9-23-18(21-7-2)22-8-10-26-12-14-27(15-13-26)19(29)30-20(3,4)5;/h16H,6-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyVCBRQHYJLHRXMG-UHFFFAOYSA-N
XLogP1.57
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

tert-butyl 2-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111700485
tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111701660
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
tert-butyl 3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111700493
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
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-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515556
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700137
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111701548) is tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NCCn1cnnc1CC.I.
What is the InChIKey of tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is VCBRQHYJLHRXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O2.HI/c1-6-17-25-24-16-28(17)11-9-23-18(21-7-2)22-8-10-26-12-14-27(15-13-26)19(29)30-20(3,4)5;/h16H,6-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111701548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).