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

C17H22F3N3 — CID 111548151

IUPAC2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCC(C)C
InChIInChI=1S/C17H22F3N3/c1-13(2)9-11-23-16(21-3)22-10-5-7-14-6-4-8-15(12-14)17(18,19)20/h4,6,8,12-13H,9-11H2,1-3H3,(H2,21,22,23)
InChIKeyWOLZMFYUMJPMLA-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.27
Rot. Bonds4

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

2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111548151) has the molecular formula C17H22F3N3 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111548151
Molecular FormulaC17H22F3N3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCC(C)C
InChIInChI=1S/C17H22F3N3/c1-13(2)9-11-23-16(21-3)22-10-5-7-14-6-4-8-15(12-14)17(18,19)20/h4,6,8,12-13H,9-11H2,1-3H3,(H2,21,22,23)
InChIKeyWOLZMFYUMJPMLA-UHFFFAOYSA-N
XLogP3.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754931
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111987751
N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide
CID 111987311
2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111867119
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111990519
2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111997783
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111754938
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109416848
1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136900600

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111548151) is 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is WOLZMFYUMJPMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3/c1-13(2)9-11-23-16(21-3)22-10-5-7-14-6-4-8-15(12-14)17(18,19)20/h4,6,8,12-13H,9-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 325.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111548151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).