2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H30IN7O — CID 111517307

IUPAC2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCn1cnnc1CC.I
InChIInChI=1S/C15H29N7O.HI/c1-5-7-8-16-15(18-11-14(23)21(3)4)17-9-10-22-12-19-20-13(22)6-2;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyWIMHKXIPGOEHGM-UHFFFAOYSA-N
MW451.36 g/mol
LogP0.88
Rot. Bonds9

About 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111517307) has the molecular formula C15H30IN7O and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111517307
Molecular FormulaC15H30IN7O
Molecular Weight451.36 g/mol
Exact Mass451.16
IUPAC Name2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCn1cnnc1CC.I
InChIInChI=1S/C15H29N7O.HI/c1-5-7-8-16-15(18-11-14(23)21(3)4)17-9-10-22-12-19-20-13(22)6-2;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyWIMHKXIPGOEHGM-UHFFFAOYSA-N
XLogP0.88
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
2-[[(tert-butylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547266
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683
2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111510146
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111518004
2-butyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701393

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111517307) is 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NCCn1cnnc1CC.I.
What is the InChIKey of 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WIMHKXIPGOEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7O.HI/c1-5-7-8-16-15(18-11-14(23)21(3)4)17-9-10-22-12-19-20-13(22)6-2;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 451.36 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111517307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).