2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

C18H22F3N5 — CID 111360463

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCc1ccccc1C
InChIInChI=1S/C18H22F3N5/c1-13-6-3-4-7-14(13)12-26-17(22-2)25-11-10-24-16-15(18(19,20)21)8-5-9-23-16/h3-9H,10-12H2,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyOBNCDGBVRCGFDJ-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.19
Rot. Bonds6

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 111360463) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
PubChem CID111360463
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCc1ccccc1C
InChIInChI=1S/C18H22F3N5/c1-13-6-3-4-7-14(13)12-26-17(22-2)25-11-10-24-16-15(18(19,20)21)8-5-9-23-16/h3-9H,10-12H2,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyOBNCDGBVRCGFDJ-UHFFFAOYSA-N
XLogP3.19
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111216160
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
1-(furan-2-ylmethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110934323
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111359697
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110953064
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 55910993

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (CID 111360463) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is C/N=C(/NCCNc1ncccc1C(F)(F)F)NCc1ccccc1C.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is OBNCDGBVRCGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-13-6-3-4-7-14(13)12-26-17(22-2)25-11-10-24-16-15(18(19,20)21)8-5-9-23-16/h3-9H,10-12H2,1-2H3,(H,23,24)(H2,22,25,26).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 365.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 111360463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).