1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C22H31FN4O2S — CID 111614747

IUPAC1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H31FN4O2S/c1-4-24-22(25-15-7-17-27(2)21-9-6-5-8-20(21)23)26-16-14-18-10-12-19(13-11-18)30(3,28)29/h5-6,8-13H,4,7,14-17H2,1-3H3,(H2,24,25,26)
InChIKeyQIUCKACVDGQMAF-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.85
Rot. Bonds10

About 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614747) has the molecular formula C22H31FN4O2S and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614747
Molecular FormulaC22H31FN4O2S
Molecular Weight434.58 g/mol
Exact Mass434.22
IUPAC Name1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H31FN4O2S/c1-4-24-22(25-15-7-17-27(2)21-9-6-5-8-20(21)23)26-16-14-18-10-12-19(13-11-18)30(3,28)29/h5-6,8-13H,4,7,14-17H2,1-3H3,(H2,24,25,26)
InChIKeyQIUCKACVDGQMAF-UHFFFAOYSA-N
XLogP2.85
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.85
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-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
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
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613479
2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111077592
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
CID 111613414
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614747) is 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCCN(C)c1ccccc1F)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is QIUCKACVDGQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2S/c1-4-24-22(25-15-7-17-27(2)21-9-6-5-8-20(21)23)26-16-14-18-10-12-19(13-11-18)30(3,28)29/h5-6,8-13H,4,7,14-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 434.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).