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

C18H27F3N4O2 — CID 111871351

IUPAC3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)NCC
InChIInChI=1S/C18H27F3N4O2/c1-3-10-23-16(26)9-11-24-17(22-4-2)25-12-14-5-7-15(8-6-14)27-13-18(19,20)21/h5-8H,3-4,9-13H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyPITZTPAFUIMRGH-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.60
Rot. Bonds10

About 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide

3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111871351) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
PubChem CID111871351
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)NCC
InChIInChI=1S/C18H27F3N4O2/c1-3-10-23-16(26)9-11-24-17(22-4-2)25-12-14-5-7-15(8-6-14)27-13-18(19,20)21/h5-8H,3-4,9-13H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyPITZTPAFUIMRGH-UHFFFAOYSA-N
XLogP2.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
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

N-benzyl-3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111872705
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111870949
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111871131
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587757
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872072
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870927
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide (CID 111871351) is 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)NCC.
What is the InChIKey of 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is PITZTPAFUIMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-3-10-23-16(26)9-11-24-17(22-4-2)25-12-14-5-7-15(8-6-14)27-13-18(19,20)21/h5-8H,3-4,9-13H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide?
3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 388.43 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111871351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).