2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C18H19F3N4 — CID 111990519

IUPAC2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccn(C)c1
InChIInChI=1S/C18H19F3N4/c1-22-17(24-12-15-8-10-25(2)13-15)23-9-4-6-14-5-3-7-16(11-14)18(19,20)21/h3,5,7-8,10-11,13H,9,12H2,1-2H3,(H2,22,23,24)
InChIKeyOPLUJFMKHLLPQP-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.76
Rot. Bonds3

About 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111990519) has the molecular formula C18H19F3N4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111990519
Molecular FormulaC18H19F3N4
Molecular Weight348.37 g/mol
Exact Mass348.16
IUPAC Name2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccn(C)c1
InChIInChI=1S/C18H19F3N4/c1-22-17(24-12-15-8-10-25(2)13-15)23-9-4-6-14-5-3-7-16(11-14)18(19,20)21/h3,5,7-8,10-11,13H,9,12H2,1-2H3,(H2,22,23,24)
InChIKeyOPLUJFMKHLLPQP-UHFFFAOYSA-N
XLogP2.76
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111867119
2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136900600
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111754938
N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide
CID 111987311
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548785
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111987751
2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111997783
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111990519) is 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccn(C)c1.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is OPLUJFMKHLLPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4/c1-22-17(24-12-15-8-10-25(2)13-15)23-9-4-6-14-5-3-7-16(11-14)18(19,20)21/h3,5,7-8,10-11,13H,9,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 348.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111990519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).