2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C15H23FN4O — CID 111365839

IUPAC2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C15H23FN4O/c1-5-17-15(19-10-14(21)20(3)4)18-9-12-6-7-13(16)11(2)8-12/h6-8H,5,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyAPHTUMSUKQLOMW-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.28
Rot. Bonds5

About 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111365839) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111365839
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Name2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C15H23FN4O/c1-5-17-15(19-10-14(21)20(3)4)18-9-12-6-7-13(16)11(2)8-12/h6-8H,5,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyAPHTUMSUKQLOMW-UHFFFAOYSA-N
XLogP1.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.28
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'}

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Related Compounds

2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754049
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111833522
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine
CID 111854366
N-benzyl-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide
CID 111853106
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364187
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111365839) is 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is APHTUMSUKQLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c1-5-17-15(19-10-14(21)20(3)4)18-9-12-6-7-13(16)11(2)8-12/h6-8H,5,9-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 294.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).