2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C18H19F3N4O — CID 111134675

IUPAC2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCCc1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H19F3N4O/c1-22-18(23-10-9-12-5-3-2-4-6-12)24-11-15(26)25-14-8-7-13(19)16(20)17(14)21/h2-8H,9-11H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyNQOVDGOKHCJQLC-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.45
Rot. Bonds6

About 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111134675) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111134675
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCCc1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H19F3N4O/c1-22-18(23-10-9-12-5-3-2-4-6-12)24-11-15(26)25-14-8-7-13(19)16(20)17(14)21/h2-8H,9-11H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyNQOVDGOKHCJQLC-UHFFFAOYSA-N
XLogP2.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111667914
2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111389809
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632
2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111845455
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111562272
2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111934286
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006
2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111557041
2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111341033
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111940908

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111134675) is 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(\NCCc1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is NQOVDGOKHCJQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-22-18(23-10-9-12-5-3-2-4-6-12)24-11-15(26)25-14-8-7-13(19)16(20)17(14)21/h2-8H,9-11H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 364.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111134675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).