2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C17H28N4O2S — CID 110046135

IUPAC2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\Cc1ccc(C)cc1SC)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O2S/c1-13-6-7-14(15(10-13)24-5)11-19-17(18-8-9-23-4)20-12-16(22)21(2)3/h6-7,10H,8-9,11-12H2,1-5H3,(H2,18,19,20)
InChIKeyAYBOWTYYUJAHIV-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.49
Rot. Bonds8

About 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110046135) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110046135
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\Cc1ccc(C)cc1SC)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O2S/c1-13-6-7-14(15(10-13)24-5)11-19-17(18-8-9-23-4)20-12-16(22)21(2)3/h6-7,10H,8-9,11-12H2,1-5H3,(H2,18,19,20)
InChIKeyAYBOWTYYUJAHIV-UHFFFAOYSA-N
XLogP1.49
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046087
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045209
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045208
2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544501
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046131
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544778
2-[[N'-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034971
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110059033
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045376
2-[[N'-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045779
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110046135) is 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COCCN/C(=N\Cc1ccc(C)cc1SC)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is AYBOWTYYUJAHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-13-6-7-14(15(10-13)24-5)11-19-17(18-8-9-23-4)20-12-16(22)21(2)3/h6-7,10H,8-9,11-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 352.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).