N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide

C21H24F3N5O2 — CID 111667914

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H24F3N5O2/c1-25-21(26-10-9-13-5-4-6-14(11-13)20(31)29(2)3)27-12-17(30)28-16-8-7-15(22)18(23)19(16)24/h4-8,11H,9-10,12H2,1-3H3,(H,28,30)(H2,25,26,27)
InChIKeySOXYFBASUIRDAQ-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.15
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111667914) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111667914
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H24F3N5O2/c1-25-21(26-10-9-13-5-4-6-14(11-13)20(31)29(2)3)27-12-17(30)28-16-8-7-15(22)18(23)19(16)24/h4-8,11H,9-10,12H2,1-3H3,(H,28,30)(H2,25,26,27)
InChIKeySOXYFBASUIRDAQ-UHFFFAOYSA-N
XLogP2.15
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111562272
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[2-(cyclohexylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669820
3-[2-[[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670579
3-[2-[[N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668394
2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111845455
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111667914) is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is SOXYFBASUIRDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-25-21(26-10-9-13-5-4-6-14(11-13)20(31)29(2)3)27-12-17(30)28-16-8-7-15(22)18(23)19(16)24/h4-8,11H,9-10,12H2,1-3H3,(H,28,30)(H2,25,26,27).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 435.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111667914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).