1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

C19H31F3N4O2S — CID 111711707

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN(CCCN/C(=N\C)NCCC(C)c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C19H31F3N4O2S/c1-5-26(29(4,27)28)13-7-11-24-18(23-3)25-12-10-15(2)16-8-6-9-17(14-16)19(20,21)22/h6,8-9,14-15H,5,7,10-13H2,1-4H3,(H2,23,24,25)
InChIKeyGBMGCHFFVFMFNK-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.04
Rot. Bonds10

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111711707) has the molecular formula C19H31F3N4O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111711707
Molecular FormulaC19H31F3N4O2S
Molecular Weight436.54 g/mol
Exact Mass436.21
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN(CCCN/C(=N\C)NCCC(C)c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C19H31F3N4O2S/c1-5-26(29(4,27)28)13-7-11-24-18(23-3)25-12-10-15(2)16-8-6-9-17(14-16)19(20,21)22/h6,8-9,14-15H,5,7,10-13H2,1-4H3,(H2,23,24,25)
InChIKeyGBMGCHFFVFMFNK-UHFFFAOYSA-N
XLogP3.04
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.04
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-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide
CID 111711609
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625321
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711728
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711853

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111711707) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCN(CCCN/C(=N\C)NCCC(C)c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is GBMGCHFFVFMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O2S/c1-5-26(29(4,27)28)13-7-11-24-18(23-3)25-12-10-15(2)16-8-6-9-17(14-16)19(20,21)22/h6,8-9,14-15H,5,7,10-13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 436.54 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111711707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).