2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine

C14H22F3N5 — CID 110970093

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccccn1
InChIInChI=1S/C14H22F3N5/c1-18-13(21-10-12-6-3-4-7-19-12)20-8-5-9-22(2)11-14(15,16)17/h3-4,6-7H,5,8-11H2,1-2H3,(H2,18,20,21)
InChIKeyDLRMTJJGRLRXJC-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.63
Rot. Bonds7

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110970093) has the molecular formula C14H22F3N5 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110970093
Molecular FormulaC14H22F3N5
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccccn1
InChIInChI=1S/C14H22F3N5/c1-18-13(21-10-12-6-3-4-7-19-12)20-8-5-9-22(2)11-14(15,16)17/h3-4,6-7H,5,8-11H2,1-2H3,(H2,18,20,21)
InChIKeyDLRMTJJGRLRXJC-UHFFFAOYSA-N
XLogP1.63
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259199
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110968232
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111968075
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015445
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111707722
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111594005
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine (CID 110970093) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccccn1.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is DLRMTJJGRLRXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5/c1-18-13(21-10-12-6-3-4-7-19-12)20-8-5-9-22(2)11-14(15,16)17/h3-4,6-7H,5,8-11H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 317.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110970093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).