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

C18H21N7O — CID 111014579

IUPAC2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1ccccc1
InChIInChI=1S/C18H21N7O/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)
InChIKeyHXRSJJBAMAJCSY-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.42
Rot. Bonds6

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

2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111014579) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111014579
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1ccccc1
InChIInChI=1S/C18H21N7O/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)
InChIKeyHXRSJJBAMAJCSY-UHFFFAOYSA-N
XLogP1.42
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.42
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'}

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Related Compounds

2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111014578
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
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-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
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
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
N-[4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111015929

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?
The IUPAC name of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide (CID 111014579) is 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide is CCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is HXRSJJBAMAJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/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).
What are the key properties of 2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide?
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 351.41 g/mol, XLogP of 1.42, 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 is sourced from PubChem (CID 111014579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).