2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C19H22F3IN4O — CID 111288954

IUPAC2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C19H21F3N4O.HI/c1-12-4-6-13(7-5-12)11-26(3)19(23-2)24-10-16(27)25-15-9-8-14(20)17(21)18(15)22;/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,27);1H
InChIKeyVVIFWKGVJYHCNX-UHFFFAOYSA-N
MW506.31 g/mol
LogP3.68
Rot. Bonds5

About 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111288954) has the molecular formula C19H22F3IN4O and a molecular weight of 506.31 g/mol. Its IUPAC name is 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111288954
Molecular FormulaC19H22F3IN4O
Molecular Weight506.31 g/mol
Exact Mass506.08
IUPAC Name2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C19H21F3N4O.HI/c1-12-4-6-13(7-5-12)11-26(3)19(23-2)24-10-16(27)25-15-9-8-14(20)17(21)18(15)22;/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,27);1H
InChIKeyVVIFWKGVJYHCNX-UHFFFAOYSA-N
XLogP3.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111282866
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 109484093
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9198919
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113118886
3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51146119
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111845455

Frequently Asked Questions

What is the IUPAC name of 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111288954) is 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is VVIFWKGVJYHCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O.HI/c1-12-4-6-13(7-5-12)11-26(3)19(23-2)24-10-16(27)25-15-9-8-14(20)17(21)18(15)22;/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,27);1H.
What are the key properties of 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 506.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111288954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).