1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C24H27F3N4 — CID 111548785

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27F3N4/c1-28-23(29-14-6-10-19-9-5-11-21(17-19)24(25,26)27)30-22-12-15-31(16-13-22)18-20-7-3-2-4-8-20/h2-5,7-9,11,17,22H,12-16,18H2,1H3,(H2,28,29,30)
InChIKeyTYMFUTKCAPVFIA-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.89
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111548785) has the molecular formula C24H27F3N4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111548785
Molecular FormulaC24H27F3N4
Molecular Weight428.50 g/mol
Exact Mass428.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27F3N4/c1-28-23(29-14-6-10-19-9-5-11-21(17-19)24(25,26)27)30-22-12-15-31(16-13-22)18-20-7-3-2-4-8-20/h2-5,7-9,11,17,22H,12-16,18H2,1H3,(H2,28,29,30)
InChIKeyTYMFUTKCAPVFIA-UHFFFAOYSA-N
XLogP3.89
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.89
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'}

Analyze 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111754938
2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111997783
2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111867119
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994568
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994596
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110985329
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]guanidine;hydroiodide
CID 109394792
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111548785) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is TYMFUTKCAPVFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4/c1-28-23(29-14-6-10-19-9-5-11-21(17-19)24(25,26)27)30-22-12-15-31(16-13-22)18-20-7-3-2-4-8-20/h2-5,7-9,11,17,22H,12-16,18H2,1H3,(H2,28,29,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 428.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111548785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).