2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C14H17F3N4O2 — CID 120606178

IUPAC2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1CCCC(=O)N1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)23-11-6-4-9(5-7-11)21-13(18)19-8-10-2-1-3-12(22)20-10/h4-7,10H,1-3,8H2,(H,20,22)(H3,18,19,21)
InChIKeyQPPWBFBRLKUNEV-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.98
Rot. Bonds4

About 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120606178) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID120606178
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC1CCCC(=O)N1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)23-11-6-4-9(5-7-11)21-13(18)19-8-10-2-1-3-12(22)20-10/h4-7,10H,1-3,8H2,(H,20,22)(H3,18,19,21)
InChIKeyQPPWBFBRLKUNEV-UHFFFAOYSA-N
XLogP1.98
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.98
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

2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine
CID 120606170
2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 120606169
2-[(6-oxopiperidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 120606157
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
1-cyclopropyl-2-[(6-oxopiperidin-2-yl)methyl]guanidine;hydroiodide
CID 120606223
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111810051

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 120606178) is 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CC1CCCC(=O)N1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is QPPWBFBRLKUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)23-11-6-4-9(5-7-11)21-13(18)19-8-10-2-1-3-12(22)20-10/h4-7,10H,1-3,8H2,(H,20,22)(H3,18,19,21).
What are the key properties of 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 330.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120606178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).