2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H27IN4O — CID 110947341

IUPAC2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H26N4O.HI/c1-24(2)20(26)15-23-21(22-14-17-8-4-3-5-9-17)25-13-12-18-10-6-7-11-19(18)16-25;/h3-11H,12-16H2,1-2H3,(H,22,23);1H
InChIKeyLVOJWCPUYBBPCX-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.90
Rot. Bonds4

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

2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110947341) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110947341
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H26N4O.HI/c1-24(2)20(26)15-23-21(22-14-17-8-4-3-5-9-17)25-13-12-18-10-6-7-11-19(18)16-25;/h3-11H,12-16H2,1-2H3,(H,22,23);1H
InChIKeyLVOJWCPUYBBPCX-UHFFFAOYSA-N
XLogP2.90
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
2-[[N-benzyl-C-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111412119
2-[[N-benzyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110043101
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
2-[[N-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833
2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947070
2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110044163
2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977358

Frequently Asked Questions

What is the IUPAC name of 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110947341) is 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)N1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LVOJWCPUYBBPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-24(2)20(26)15-23-21(22-14-17-8-4-3-5-9-17)25-13-12-18-10-6-7-11-19(18)16-25;/h3-11H,12-16H2,1-2H3,(H,22,23);1H.
What are the key properties of 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110947341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).