N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

C15H20F3N3O — CID 110934849

IUPACN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)cc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C15H20F3N3O/c1-19-14(21-7-3-4-8-21)20-10-11-5-6-12(22-2)9-13(11)15(16,17)18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyIRXGAGYGYDWOSZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.89
Rot. Bonds3

About N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 110934849) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID110934849
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC NameN-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)cc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C15H20F3N3O/c1-19-14(21-7-3-4-8-21)20-10-11-5-6-12(22-2)9-13(11)15(16,17)18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyIRXGAGYGYDWOSZ-UHFFFAOYSA-N
XLogP2.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253375
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111694685
2-(cyclopropylmethylamino)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119767143
1-butanoyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362374
4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 110963353
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
N-[(2,4-dimethoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145307
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 110934849) is N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(OC)cc1C(F)(F)F)N1CCCC1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is IRXGAGYGYDWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-19-14(21-7-3-4-8-21)20-10-11-5-6-12(22-2)9-13(11)15(16,17)18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 315.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 110934849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).