1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C18H27FN6 — CID 111955039

IUPAC1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCN(C)c1ccccc1F
InChIInChI=1S/C18H27FN6/c1-4-20-18(22-14-15-10-12-23-25(15)3)21-11-7-13-24(2)17-9-6-5-8-16(17)19/h5-6,8-10,12H,4,7,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyICCGRELNYPTSDI-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.14
Rot. Bonds8

About 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111955039) has the molecular formula C18H27FN6 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111955039
Molecular FormulaC18H27FN6
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCN(C)c1ccccc1F
InChIInChI=1S/C18H27FN6/c1-4-20-18(22-14-15-10-12-23-25(15)3)21-11-7-13-24(2)17-9-6-5-8-16(17)19/h5-6,8-10,12H,4,7,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyICCGRELNYPTSDI-UHFFFAOYSA-N
XLogP2.14
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.14
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-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952034
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111595381
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956430
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954198
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111955039) is 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCCCN(C)c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is ICCGRELNYPTSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN6/c1-4-20-18(22-14-15-10-12-23-25(15)3)21-11-7-13-24(2)17-9-6-5-8-16(17)19/h5-6,8-10,12H,4,7,11,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 346.45 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111955039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).