2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H26IN7O — CID 111767054

IUPAC2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCc1nnc2ccccn12.I
InChIInChI=1S/C16H25N7O.HI/c1-4-17-16(19-12-15(24)22(2)3)18-10-7-9-14-21-20-13-8-5-6-11-23(13)14;/h5-6,8,11H,4,7,9-10,12H2,1-3H3,(H2,17,18,19);1H
InChIKeyQWQSJEBXSLRNAC-UHFFFAOYSA-N
MW459.34 g/mol
LogP0.92
Rot. Bonds7

About 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111767054) has the molecular formula C16H26IN7O and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111767054
Molecular FormulaC16H26IN7O
Molecular Weight459.34 g/mol
Exact Mass459.12
IUPAC Name2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCc1nnc2ccccn12.I
InChIInChI=1S/C16H25N7O.HI/c1-4-17-16(19-12-15(24)22(2)3)18-10-7-9-14-21-20-13-8-5-6-11-23(13)14;/h5-6,8,11H,4,7,9-10,12H2,1-3H3,(H2,17,18,19);1H
InChIKeyQWQSJEBXSLRNAC-UHFFFAOYSA-N
XLogP0.92
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 50.92
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

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
2-benzyl-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111758680
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015686
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760022
1-ethyl-3-hexyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111761481
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761280
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570546
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111767054) is 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCCc1nnc2ccccn12.I.
What is the InChIKey of 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QWQSJEBXSLRNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O.HI/c1-4-17-16(19-12-15(24)22(2)3)18-10-7-9-14-21-20-13-8-5-6-11-23(13)14;/h5-6,8,11H,4,7,9-10,12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 459.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111767054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).