1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine

C19H29F3N4O2S — CID 111687496

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C19H29F3N4O2S/c1-3-23-17(24-11-6-12-26-29(2,27)28)25-14-18(9-5-10-18)15-7-4-8-16(13-15)19(20,21)22/h4,7-8,13,26H,3,5-6,9-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyMQANTYRIFRXQKS-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.62
Rot. Bonds9

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (PubChem CID 111687496) has the molecular formula C19H29F3N4O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
PubChem CID111687496
Molecular FormulaC19H29F3N4O2S
Molecular Weight434.53 g/mol
Exact Mass434.20
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C19H29F3N4O2S/c1-3-23-17(24-11-6-12-26-29(2,27)28)25-14-18(9-5-10-18)15-7-4-8-16(13-15)19(20,21)22/h4,7-8,13,26H,3,5-6,9-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyMQANTYRIFRXQKS-UHFFFAOYSA-N
XLogP2.62
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.62
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-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637114
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
3-[2-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633963
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (CID 111687496) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The InChIKey is MQANTYRIFRXQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2S/c1-3-23-17(24-11-6-12-26-29(2,27)28)25-14-18(9-5-10-18)15-7-4-8-16(13-15)19(20,21)22/h4,7-8,13,26H,3,5-6,9-12,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine has a molecular weight of 434.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is sourced from PubChem (CID 111687496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).