2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide

C16H21N5O — CID 119132980

IUPAC2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1nccc2ccccc12
InChIInChI=1S/C16H21N5O/c1-17-16(20-11-15(22)21(2)3)19-10-14-13-7-5-4-6-12(13)8-9-18-14/h4-9H,10-11H2,1-3H3,(H2,17,19,20)
InChIKeyWRNNMEAQZYLARI-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.99
Rot. Bonds4

About 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 119132980) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID119132980
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1nccc2ccccc12
InChIInChI=1S/C16H21N5O/c1-17-16(20-11-15(22)21(2)3)19-10-14-13-7-5-4-6-12(13)8-9-18-14/h4-9H,10-11H2,1-3H3,(H2,17,19,20)
InChIKeyWRNNMEAQZYLARI-UHFFFAOYSA-N
XLogP0.99
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383294
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111635770
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968725
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001124
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 110957626
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111937862
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851154
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
CID 161469178
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119114439

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 119132980) is 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide is C/N=C(\NCC(=O)N(C)C)NCc1nccc2ccccc12.
What is the InChIKey of 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WRNNMEAQZYLARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-17-16(20-11-15(22)21(2)3)19-10-14-13-7-5-4-6-12(13)8-9-18-14/h4-9H,10-11H2,1-3H3,(H2,17,19,20).
What are the key properties of 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 299.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 119132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).