1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C17H26F3N5 — CID 109471543

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C17H26F3N5/c1-21-16(23-9-7-17(18,19)20)24-13-14-6-8-22-15(12-14)25-10-4-2-3-5-11-25/h6,8,12H,2-5,7,9-11,13H2,1H3,(H2,21,23,24)
InChIKeyKTXHBOOIGQFPCY-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.08
Rot. Bonds5

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471543) has the molecular formula C17H26F3N5 and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471543
Molecular FormulaC17H26F3N5
Molecular Weight357.42 g/mol
Exact Mass357.21
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C17H26F3N5/c1-21-16(23-9-7-17(18,19)20)24-13-14-6-8-22-15(12-14)25-10-4-2-3-5-11-25/h6,8,12H,2-5,7,9-11,13H2,1H3,(H2,21,23,24)
InChIKeyKTXHBOOIGQFPCY-UHFFFAOYSA-N
XLogP3.08
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.08
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'}

Analyze 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)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-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111296006
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111999123
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111883211
2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687522
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111627566

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471543) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1ccnc(N2CCCCCC2)c1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KTXHBOOIGQFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5/c1-21-16(23-9-7-17(18,19)20)24-13-14-6-8-22-15(12-14)25-10-4-2-3-5-11-25/h6,8,12H,2-5,7,9-11,13H2,1H3,(H2,21,23,24).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 357.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).