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

C18H22IN7O — CID 111014578

IUPAC2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1ccccc1.I
InChIInChI=1S/C18H21N7O.HI/c1-2-19-18(21-13-17(26)22-14-8-4-3-5-9-14)20-12-16-24-23-15-10-6-7-11-25(15)16;/h3-11H,2,12-13H2,1H3,(H,22,26)(H2,19,20,21);1H
InChIKeyRZYIDTHOOVHVGU-UHFFFAOYSA-N
MW479.33 g/mol
LogP2.04
Rot. Bonds6

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

2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111014578) has the molecular formula C18H22IN7O and a molecular weight of 479.33 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111014578
Molecular FormulaC18H22IN7O
Molecular Weight479.33 g/mol
Exact Mass479.09
IUPAC Name2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1ccccc1.I
InChIInChI=1S/C18H21N7O.HI/c1-2-19-18(21-13-17(26)22-14-8-4-3-5-9-14)20-12-16-24-23-15-10-6-7-11-25(15)16;/h3-11H,2,12-13H2,1H3,(H,22,26)(H2,19,20,21);1H
InChIKeyRZYIDTHOOVHVGU-UHFFFAOYSA-N
XLogP2.04
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111014579
N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111014858
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111016132
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
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
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-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111636495
3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111014825
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111499924

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111014578) is 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1ccccc1.I.
What is the InChIKey of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is RZYIDTHOOVHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.HI/c1-2-19-18(21-13-17(26)22-14-8-4-3-5-9-14)20-12-16-24-23-15-10-6-7-11-25(15)16;/h3-11H,2,12-13H2,1H3,(H,22,26)(H2,19,20,21);1H.
What are the key properties of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111014578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).