2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C17H22IN7O — CID 111705186

IUPAC2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/Cc2ncnn2C)NCC)c1.I
InChIInChI=1S/C17H21N7O.HI/c1-4-13-7-6-8-14(9-13)23-16(25)11-20-17(18-5-2)19-10-15-21-12-22-24(15)3;/h1,6-9,12H,5,10-11H2,2-3H3,(H,23,25)(H2,18,19,20);1H
InChIKeyYEDVVRBFOMXRSP-UHFFFAOYSA-N
MW467.32 g/mol
LogP1.11
Rot. Bonds6

About 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111705186) has the molecular formula C17H22IN7O and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111705186
Molecular FormulaC17H22IN7O
Molecular Weight467.32 g/mol
Exact Mass467.09
IUPAC Name2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/Cc2ncnn2C)NCC)c1.I
InChIInChI=1S/C17H21N7O.HI/c1-4-13-7-6-8-14(9-13)23-16(25)11-20-17(18-5-2)19-10-15-21-12-22-24(15)3;/h1,6-9,12H,5,10-11H2,2-3H3,(H,23,25)(H2,18,19,20);1H
InChIKeyYEDVVRBFOMXRSP-UHFFFAOYSA-N
XLogP1.11
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 51.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111243446
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111215483
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111954643
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
CID 111706617
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109428672
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111705186) is 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/Cc2ncnn2C)NCC)c1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is YEDVVRBFOMXRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O.HI/c1-4-13-7-6-8-14(9-13)23-16(25)11-20-17(18-5-2)19-10-15-21-12-22-24(15)3;/h1,6-9,12H,5,10-11H2,2-3H3,(H,23,25)(H2,18,19,20);1H.
What are the key properties of 2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 467.32 g/mol, XLogP of 1.11, 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'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111705186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).