2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C16H26IN7O — CID 111015686

IUPAC2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)N(C)C.I
InChIInChI=1S/C16H25N7O.HI/c1-4-5-9-17-16(19-12-15(24)22(2)3)18-11-14-21-20-13-8-6-7-10-23(13)14;/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyJMVQPSDEGNAWNT-UHFFFAOYSA-N
MW459.34 g/mol
LogP1.27
Rot. Bonds7

About 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111015686) has the molecular formula C16H26IN7O and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111015686
Molecular FormulaC16H26IN7O
Molecular Weight459.34 g/mol
Exact Mass459.12
IUPAC Name2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)N(C)C.I
InChIInChI=1S/C16H25N7O.HI/c1-4-5-9-17-16(19-12-15(24)22(2)3)18-11-14-21-20-13-8-6-7-10-23(13)14;/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyJMVQPSDEGNAWNT-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
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-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111888634
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111537768
2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767054
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
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015443
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016066
1-butyl-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015650
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-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
N-benzyl-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111015196

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111015686) is 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JMVQPSDEGNAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O.HI/c1-4-5-9-17-16(19-12-15(24)22(2)3)18-11-14-21-20-13-8-6-7-10-23(13)14;/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 459.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111015686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).