1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C18H29F3N4O2S — CID 111613926

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H29F3N4O2S/c1-4-22-17(23-11-5-13-25(2)14-18(19,20)21)24-12-10-15-6-8-16(9-7-15)28(3,26)27/h6-9H,4-5,10-14H2,1-3H3,(H2,22,23,24)
InChIKeyDNMQNAFAHGTVSB-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.07
Rot. Bonds10

About 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111613926) has the molecular formula C18H29F3N4O2S and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111613926
Molecular FormulaC18H29F3N4O2S
Molecular Weight422.52 g/mol
Exact Mass422.20
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H29F3N4O2S/c1-4-22-17(23-11-5-13-25(2)14-18(19,20)21)24-12-10-15-6-8-16(9-7-15)28(3,26)27/h6-9H,4-5,10-14H2,1-3H3,(H2,22,23,24)
InChIKeyDNMQNAFAHGTVSB-UHFFFAOYSA-N
XLogP2.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614747
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613206
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613479
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110978648
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111613926) is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is DNMQNAFAHGTVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O2S/c1-4-22-17(23-11-5-13-25(2)14-18(19,20)21)24-12-10-15-6-8-16(9-7-15)28(3,26)27/h6-9H,4-5,10-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 422.52 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111613926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).