2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

C17H25F3N4O3 — CID 111871131

IUPAC2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(=O)NCCOC
InChIInChI=1S/C17H25F3N4O3/c1-3-21-16(24-11-15(25)22-8-9-26-2)23-10-13-4-6-14(7-5-13)27-12-17(18,19)20/h4-7H,3,8-12H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyXHTSCWKPHFSGGZ-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.45
Rot. Bonds10

About 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111871131) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111871131
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(=O)NCCOC
InChIInChI=1S/C17H25F3N4O3/c1-3-21-16(24-11-15(25)22-8-9-26-2)23-10-13-4-6-14(7-5-13)27-12-17(18,19)20/h4-7H,3,8-12H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyXHTSCWKPHFSGGZ-UHFFFAOYSA-N
XLogP1.45
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870927
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111871351
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111694755
N-benzyl-3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111872705

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (CID 111871131) is 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(=O)NCCOC.
What is the InChIKey of 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is XHTSCWKPHFSGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c1-3-21-16(24-11-15(25)22-8-9-26-2)23-10-13-4-6-14(7-5-13)27-12-17(18,19)20/h4-7H,3,8-12H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 390.41 g/mol, XLogP of 1.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111871131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).