2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine

C16H19F3N4O2 — CID 110018448

IUPAC2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1CC(=O)N(C2CC2)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)25-13-4-2-1-3-12(13)22-15(20)21-8-10-7-14(24)23(9-10)11-5-6-11/h1-4,10-11H,5-9H2,(H3,20,21,22)
InChIKeyHXSZVPVGNBJTOG-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.32
Rot. Bonds5

About 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine (PubChem CID 110018448) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
PubChem CID110018448
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1CC(=O)N(C2CC2)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)25-13-4-2-1-3-12(13)22-15(20)21-8-10-7-14(24)23(9-10)11-5-6-11/h1-4,10-11H,5-9H2,(H3,20,21,22)
InChIKeyHXSZVPVGNBJTOG-UHFFFAOYSA-N
XLogP2.32
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.32
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'}

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Related Compounds

2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
CID 110018405
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955508
1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018474
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110028833
1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110017728
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110033320
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine (CID 110018448) is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CC1CC(=O)N(C2CC2)C1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is HXSZVPVGNBJTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c17-16(18,19)25-13-4-2-1-3-12(13)22-15(20)21-8-10-7-14(24)23(9-10)11-5-6-11/h1-4,10-11H,5-9H2,(H3,20,21,22).
What are the key properties of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 356.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 110018448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).