2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C17H25F3N4O2 — CID 111501745

IUPAC2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CCOc1ccccc1C
InChIInChI=1S/C17H25F3N4O2/c1-13-7-5-6-8-14(13)26-10-9-23(3)16(21-2)22-11-15(25)24(4)12-17(18,19)20/h5-8H,9-12H2,1-4H3,(H,21,22)
InChIKeyCMYLTFFMXLTKJQ-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.90
Rot. Bonds7

About 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501745) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501745
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CCOc1ccccc1C
InChIInChI=1S/C17H25F3N4O2/c1-13-7-5-6-8-14(13)26-10-9-23(3)16(21-2)22-11-15(25)24(4)12-17(18,19)20/h5-8H,9-12H2,1-4H3,(H,21,22)
InChIKeyCMYLTFFMXLTKJQ-UHFFFAOYSA-N
XLogP1.90
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501716
1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985196
2-anilino-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 119695619
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
CID 54876653
3-chloro-N-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-2-oxoethyl]benzamide
CID 31670964
N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 60675961
N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419461
N-[2-[2-(2-fluorophenoxy)ethyl-methylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31665805
N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 86909739
N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111419471
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111671010
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109393047

Frequently Asked Questions

What is the IUPAC name of 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501745) is 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N(C)CCOc1ccccc1C.
What is the InChIKey of 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CMYLTFFMXLTKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-13-7-5-6-8-14(13)26-10-9-23(3)16(21-2)22-11-15(25)24(4)12-17(18,19)20/h5-8H,9-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 374.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).