1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

C19H30FN3O3S — CID 109475501

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C19H30FN3O3S/c1-4-16(26-17-8-6-7-15(20)11-17)12-22-18(21-5-2)23-13-19(9-10-19)14-27(3,24)25/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyYWTCPBQZKYWWNX-UHFFFAOYSA-N
MW399.53 g/mol
LogP2.36
Rot. Bonds10

About 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (PubChem CID 109475501) has the molecular formula C19H30FN3O3S and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
PubChem CID109475501
Molecular FormulaC19H30FN3O3S
Molecular Weight399.53 g/mol
Exact Mass399.20
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C19H30FN3O3S/c1-4-16(26-17-8-6-7-15(20)11-17)12-22-18(21-5-2)23-13-19(9-10-19)14-27(3,24)25/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyYWTCPBQZKYWWNX-UHFFFAOYSA-N
XLogP2.36
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109494821
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109475503
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109475940

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (CID 109475501) is 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is CCN/C(=N\CC1(CS(C)(=O)=O)CC1)NCC(CC)Oc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The InChIKey is YWTCPBQZKYWWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3S/c1-4-16(26-17-8-6-7-15(20)11-17)12-22-18(21-5-2)23-13-19(9-10-19)14-27(3,24)25/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine has a molecular weight of 399.53 g/mol, XLogP of 2.36, 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-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 109475501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).