1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C19H29F3N4O2S — CID 111559980

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)cc1C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2S/c1-14-4-5-17(15(2)12-14)6-9-24-18(23-3)25-13-16-7-10-26(11-8-16)29(27,28)19(20,21)22/h4-5,12,16H,6-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyLMERNBUULPMTDR-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.57
Rot. Bonds6

About 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559980) has the molecular formula C19H29F3N4O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559980
Molecular FormulaC19H29F3N4O2S
Molecular Weight434.53 g/mol
Exact Mass434.20
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)cc1C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2S/c1-14-4-5-17(15(2)12-14)6-9-24-18(23-3)25-13-16-7-10-26(11-8-16)29(27,28)19(20,21)22/h4-5,12,16H,6-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyLMERNBUULPMTDR-UHFFFAOYSA-N
XLogP2.57
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.57
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559466
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559473
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559337
N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559876
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560102
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559980) is 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(\NCCc1ccc(C)cc1C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is LMERNBUULPMTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2S/c1-14-4-5-17(15(2)12-14)6-9-24-18(23-3)25-13-16-7-10-26(11-8-16)29(27,28)19(20,21)22/h4-5,12,16H,6-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 434.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).