2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C19H22FIN4O — CID 110946849

IUPAC2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H21FN4O.HI/c1-21-19(24-10-9-14-5-2-3-6-15(14)13-24)22-12-18(25)23-17-8-4-7-16(20)11-17;/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)(H,23,25);1H
InChIKeyIMHYIQTUGASZRY-UHFFFAOYSA-N
MW468.31 g/mol
LogP3.02
Rot. Bonds3

About 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 110946849) has the molecular formula C19H22FIN4O and a molecular weight of 468.31 g/mol. Its IUPAC name is 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID110946849
Molecular FormulaC19H22FIN4O
Molecular Weight468.31 g/mol
Exact Mass468.08
IUPAC Name2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H21FN4O.HI/c1-21-19(24-10-9-14-5-2-3-6-15(14)13-24)22-12-18(25)23-17-8-4-7-16(20)11-17;/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)(H,23,25);1H
InChIKeyIMHYIQTUGASZRY-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111148742
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
N-(3-fluorophenyl)-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 109453679
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111734790
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109435541
N-(3-fluorophenyl)-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109453680
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-(3-fluorophenyl)-2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111743040
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946419

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 110946849) is 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)N1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is IMHYIQTUGASZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O.HI/c1-21-19(24-10-9-14-5-2-3-6-15(14)13-24)22-12-18(25)23-17-8-4-7-16(20)11-17;/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)(H,23,25);1H.
What are the key properties of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 468.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 110946849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).