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

C20H26IN7O — CID 111014858

IUPACN-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1cccc(CC)c1.I
InChIInChI=1S/C20H25N7O.HI/c1-3-15-8-7-9-16(12-15)24-19(28)14-23-20(21-4-2)22-13-18-26-25-17-10-5-6-11-27(17)18;/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)(H2,21,22,23);1H
InChIKeyBTJQFYBZCVQLJU-UHFFFAOYSA-N
MW507.38 g/mol
LogP2.60
Rot. Bonds7

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

N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111014858) has the molecular formula C20H26IN7O and a molecular weight of 507.38 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111014858
Molecular FormulaC20H26IN7O
Molecular Weight507.38 g/mol
Exact Mass507.12
IUPAC NameN-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1cccc(CC)c1.I
InChIInChI=1S/C20H25N7O.HI/c1-3-15-8-7-9-16(12-15)24-19(28)14-23-20(21-4-2)22-13-18-26-25-17-10-5-6-11-27(17)18;/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)(H2,21,22,23);1H
InChIKeyBTJQFYBZCVQLJU-UHFFFAOYSA-N
XLogP2.60
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 52.60
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;hydroiodide
CID 111014578
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111014579
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
N-[3-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111013411
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'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
N-(3-ethylphenyl)-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111553255
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015609
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015674
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111014796
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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111014858) is N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC(=O)Nc1cccc(CC)c1.I.
What is the InChIKey of N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BTJQFYBZCVQLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.HI/c1-3-15-8-7-9-16(12-15)24-19(28)14-23-20(21-4-2)22-13-18-26-25-17-10-5-6-11-27(17)18;/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)(H2,21,22,23);1H.
What are the key properties of N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111014858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).