2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C18H28F3N5 — CID 111968499

IUPAC2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccccn1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H28F3N5/c1-22-17(25-11-6-16-4-2-3-9-23-16)24-10-5-15-7-12-26(13-8-15)14-18(19,20)21/h2-4,9,15H,5-8,10-14H2,1H3,(H2,22,24,25)
InChIKeyISGNMZJBKOMLQT-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.45
Rot. Bonds7

About 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968499) has the molecular formula C18H28F3N5 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968499
Molecular FormulaC18H28F3N5
Molecular Weight371.45 g/mol
Exact Mass371.23
IUPAC Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccccn1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H28F3N5/c1-22-17(25-11-6-16-4-2-3-9-23-16)24-10-5-15-7-12-26(13-8-15)14-18(19,20)21/h2-4,9,15H,5-8,10-14H2,1H3,(H2,22,24,25)
InChIKeyISGNMZJBKOMLQT-UHFFFAOYSA-N
XLogP2.45
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968493
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192210
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968515
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192209
N-(2-pyridin-2-ylethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43761376
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969118
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
2-methyl-1-(naphthalen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111998688
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
1-cyclopropyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110933648
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968499) is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCc1ccccn1)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is ISGNMZJBKOMLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5/c1-22-17(25-11-6-16-4-2-3-9-23-16)24-10-5-15-7-12-26(13-8-15)14-18(19,20)21/h2-4,9,15H,5-8,10-14H2,1H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 371.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).