1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C19H27FN4OS — CID 111684014

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C19H27FN4OS/c1-14-13-26-18(24-14)10-6-7-11-22-19(21-3)23-12-15(2)25-17-9-5-4-8-16(17)20/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyFTFUWSJGJWZZSJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.55
Rot. Bonds9

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111684014) has the molecular formula C19H27FN4OS and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111684014
Molecular FormulaC19H27FN4OS
Molecular Weight378.52 g/mol
Exact Mass378.19
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C19H27FN4OS/c1-14-13-26-18(24-14)10-6-7-11-22-19(21-3)23-12-15(2)25-17-9-5-4-8-16(17)20/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyFTFUWSJGJWZZSJ-UHFFFAOYSA-N
XLogP3.55
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.55
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

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111680751
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111685032
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111683761

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111684014) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is C/N=C(\NCCCCc1nc(C)cs1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is FTFUWSJGJWZZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4OS/c1-14-13-26-18(24-14)10-6-7-11-22-19(21-3)23-12-15(2)25-17-9-5-4-8-16(17)20/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111684014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).