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

C19H23ClIN7O — CID 111014252

IUPAC4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCNC(=O)c1ccc(Cl)cc1.I
InChIInChI=1S/C19H22ClN7O.HI/c1-2-21-19(24-13-17-26-25-16-5-3-4-12-27(16)17)23-11-10-22-18(28)14-6-8-15(20)9-7-14;/h3-9,12H,2,10-11,13H2,1H3,(H,22,28)(H2,21,23,24);1H
InChIKeyATMMTNMFJREYCZ-UHFFFAOYSA-N
MW527.80 g/mol
LogP2.49
Rot. Bonds7

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

4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111014252) has the molecular formula C19H23ClIN7O and a molecular weight of 527.80 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111014252
Molecular FormulaC19H23ClIN7O
Molecular Weight527.80 g/mol
Exact Mass527.07
IUPAC Name4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCNC(=O)c1ccc(Cl)cc1.I
InChIInChI=1S/C19H22ClN7O.HI/c1-2-21-19(24-13-17-26-25-16-5-3-4-12-27(16)17)23-11-10-22-18(28)14-6-8-15(20)9-7-14;/h3-9,12H,2,10-11,13H2,1H3,(H,22,28)(H2,21,23,24);1H
InChIKeyATMMTNMFJREYCZ-UHFFFAOYSA-N
XLogP2.49
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.80
LogP ≤ 52.49
H-Bond Donors ≤ 53
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

4-bromo-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111016449
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111014250
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
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
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015674
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-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464403
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111016132
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013270

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111014252) is 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCNC(=O)c1ccc(Cl)cc1.I.
What is the InChIKey of 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ATMMTNMFJREYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O.HI/c1-2-21-19(24-13-17-26-25-16-5-3-4-12-27(16)17)23-11-10-22-18(28)14-6-8-15(20)9-7-14;/h3-9,12H,2,10-11,13H2,1H3,(H,22,28)(H2,21,23,24);1H.
What are the key properties of 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 527.80 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111014252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).