N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C18H27F3N4O — CID 111420471

IUPACN-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C18H27F3N4O/c1-5-22-16(24-11-10-23-15(26)17(2,3)4)25-12-13-6-8-14(9-7-13)18(19,20)21/h6-9H,5,10-12H2,1-4H3,(H,23,26)(H2,22,24,25)
InChIKeyCKSHPVSWCYXIBT-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.92
Rot. Bonds6

About N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111420471) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111420471
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC NameN-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C18H27F3N4O/c1-5-22-16(24-11-10-23-15(26)17(2,3)4)25-12-13-6-8-14(9-7-13)18(19,20)21/h6-9H,5,10-12H2,1-4H3,(H,23,26)(H2,22,24,25)
InChIKeyCKSHPVSWCYXIBT-UHFFFAOYSA-N
XLogP2.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111244201
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111420326
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420310

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111420471) is N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is CKSHPVSWCYXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-5-22-16(24-11-10-23-15(26)17(2,3)4)25-12-13-6-8-14(9-7-13)18(19,20)21/h6-9H,5,10-12H2,1-4H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 372.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111420471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).