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

C19H23IN4O — CID 110946833

IUPAC2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H22N4O.HI/c1-20-19(21-13-18(24)22-17-9-3-2-4-10-17)23-12-11-15-7-5-6-8-16(15)14-23;/h2-10H,11-14H2,1H3,(H,20,21)(H,22,24);1H
InChIKeyZWDUWJPTNUNIMW-UHFFFAOYSA-N
MW450.32 g/mol
LogP2.88
Rot. Bonds3

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

2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 110946833) has the molecular formula C19H23IN4O and a molecular weight of 450.32 g/mol. Its IUPAC name is 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID110946833
Molecular FormulaC19H23IN4O
Molecular Weight450.32 g/mol
Exact Mass450.09
IUPAC Name2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H22N4O.HI/c1-20-19(21-13-18(24)22-17-9-3-2-4-10-17)23-12-11-15-7-5-6-8-16(15)14-23;/h2-10H,11-14H2,1H3,(H,20,21)(H,22,24);1H
InChIKeyZWDUWJPTNUNIMW-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.88
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-(3-fluorophenyl)acetamide;hydroiodide
CID 110946849
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946419
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947432
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 110946833) is 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccccc1)N1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is ZWDUWJPTNUNIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.HI/c1-20-19(21-13-18(24)22-17-9-3-2-4-10-17)23-12-11-15-7-5-6-8-16(15)14-23;/h2-10H,11-14H2,1H3,(H,20,21)(H,22,24);1H.
What are the key properties of 2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 2.88, 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-phenylacetamide;hydroiodide is sourced from PubChem (CID 110946833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).