[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium

C20H31F3N3O2+ — CID 7495264

IUPAC[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
SMILESCCO/C(=N\[C@@H](C)CCC[NH+](CC)CC)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H30F3N3O2/c1-5-26(6-2)13-9-10-15(4)24-19(28-7-3)25-18(27)16-11-8-12-17(14-16)20(21,22)23/h8,11-12,14-15H,5-7,9-10,13H2,1-4H3,(H,24,25,27)/p+1/t15-/m0/s1
InChIKeyJLHUGRHVRJSAHA-HNNXBMFYSA-O
MW402.48 g/mol
LogP2.92
Rot. Bonds9

About [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium

[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium (PubChem CID 7495264) has the molecular formula C20H31F3N3O2+ and a molecular weight of 402.48 g/mol. Its IUPAC name is [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
PubChem CID7495264
Molecular FormulaC20H31F3N3O2+
Molecular Weight402.48 g/mol
Exact Mass402.24
IUPAC Name[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
SMILESCCO/C(=N\[C@@H](C)CCC[NH+](CC)CC)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H30F3N3O2/c1-5-26(6-2)13-9-10-15(4)24-19(28-7-3)25-18(27)16-11-8-12-17(14-16)20(21,22)23/h8,11-12,14-15H,5-7,9-10,13H2,1-4H3,(H,24,25,27)/p+1/t15-/m0/s1
InChIKeyJLHUGRHVRJSAHA-HNNXBMFYSA-O
XLogP2.92
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7238521
[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium
CID 7397613
[(4S)-4-[[ethoxy-(thiophene-2-carbonylamino)methylidene]amino]pentyl]-diethylazanium
CID 7396572
ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7416386
N-(4-aminopentyl)-3-(trifluoromethyl)benzamide
CID 106122605
2-ethoxyethyl N'-[(2R)-5-(diethylamino)pentan-2-yl]-N-(3-fluorobenzoyl)carbamimidate
CID 7349979
2-ethoxyethyl N'-butan-2-yl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 42665456
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium?
The IUPAC name of [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium (CID 7495264) is [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium.
What is the SMILES notation for [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium?
The canonical SMILES for [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium is CCO/C(=N\[C@@H](C)CCC[NH+](CC)CC)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium?
The InChIKey is JLHUGRHVRJSAHA-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H30F3N3O2/c1-5-26(6-2)13-9-10-15(4)24-19(28-7-3)25-18(27)16-11-8-12-17(14-16)20(21,22)23/h8,11-12,14-15H,5-7,9-10,13H2,1-4H3,(H,24,25,27)/p+1/t15-/m0/s1.
What are the key properties of [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium?
[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium has a molecular weight of 402.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium is sourced from PubChem (CID 7495264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).