ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

C17H23F3N3O2+ — CID 7231300

IUPACethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O2/c1-2-25-16(21-8-11-23-9-3-4-10-23)22-15(24)13-6-5-7-14(12-13)17(18,19)20/h5-7,12H,2-4,8-11H2,1H3,(H,21,22,24)/p+1
InChIKeyIFPWHYNHQQZKKZ-UHFFFAOYSA-O
MW358.38 g/mol
LogP1.51
Rot. Bonds5

About ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (PubChem CID 7231300) has the molecular formula C17H23F3N3O2+ and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.

Molecular Properties

Compound Nameethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
PubChem CID7231300
Molecular FormulaC17H23F3N3O2+
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Nameethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O2/c1-2-25-16(21-8-11-23-9-3-4-10-23)22-15(24)13-6-5-7-14(12-13)17(18,19)20/h5-7,12H,2-4,8-11H2,1H3,(H,21,22,24)/p+1
InChIKeyIFPWHYNHQQZKKZ-UHFFFAOYSA-O
XLogP1.51
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.51
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 ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate 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'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7416386
ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7238521
[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
CID 7495264
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
CID 7346548
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82725291
1-[2-[cyclohexylidene-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-ium chloride
CID 110185389
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
2-ethoxyethyl N'-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 7416243

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The IUPAC name of ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (CID 7231300) is ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.
What is the SMILES notation for ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The canonical SMILES for ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is CCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The InChIKey is IFPWHYNHQQZKKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22F3N3O2/c1-2-25-16(21-8-11-23-9-3-4-10-23)22-15(24)13-6-5-7-14(12-13)17(18,19)20/h5-7,12H,2-4,8-11H2,1H3,(H,21,22,24)/p+1.
What are the key properties of ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate has a molecular weight of 358.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is sourced from PubChem (CID 7231300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).