tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

C20H40IN7O2 — CID 111701660

IUPACtert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)NCCn1cnnc1CC.I
InChIInChI=1S/C20H39N7O2.HI/c1-8-17-25-24-15-26(17)14-12-23-18(21-9-2)22-11-10-13-27(16(3)4)19(28)29-20(5,6)7;/h15-16H,8-14H2,1-7H3,(H2,21,22,23);1H
InChIKeyJLTKMHBLZVDADI-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.05
Rot. Bonds10

About tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide (PubChem CID 111701660) has the molecular formula C20H40IN7O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
PubChem CID111701660
Molecular FormulaC20H40IN7O2
Molecular Weight537.49 g/mol
Exact Mass537.23
IUPAC Nametert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)NCCn1cnnc1CC.I
InChIInChI=1S/C20H39N7O2.HI/c1-8-17-25-24-15-26(17)14-12-23-18(21-9-2)22-11-10-13-27(16(3)4)19(28)29-20(5,6)7;/h15-16H,8-14H2,1-7H3,(H2,21,22,23);1H
InChIKeyJLTKMHBLZVDADI-UHFFFAOYSA-N
XLogP3.05
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide 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

tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111701548
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(methanesulfonamido)propyl]guanidine
CID 111701521
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513366
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
2-[2-(diethylamino)-4-methylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701386
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111700066

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The IUPAC name of 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) is tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is CCN/C(=N\CCCN(C(=O)OC(C)(C)C)C(C)C)NCCn1cnnc1CC.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
The InChIKey is JLTKMHBLZVDADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7O2.HI/c1-8-17-25-24-15-26(17)14-12-23-18(21-9-2)22-11-10-13-27(16(3)4)19(28)29-20(5,6)7;/h15-16H,8-14H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide is sourced from PubChem (CID 111701660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).