1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine

C16H22FN5 — CID 111877809

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCCn1ccnc1
InChIInChI=1S/C16H22FN5/c1-2-19-16(20-7-4-9-22-10-8-18-13-22)21-12-14-5-3-6-15(17)11-14/h3,5-6,8,10-11,13H,2,4,7,9,12H2,1H3,(H2,19,20,21)
InChIKeyQCGSWKFVANPEMC-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.17
Rot. Bonds7

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 111877809) has the molecular formula C16H22FN5 and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine
PubChem CID111877809
Molecular FormulaC16H22FN5
Molecular Weight303.38 g/mol
Exact Mass303.19
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCCn1ccnc1
InChIInChI=1S/C16H22FN5/c1-2-19-16(20-7-4-9-22-10-8-18-13-22)21-12-14-5-3-6-15(17)11-14/h3,5-6,8,10-11,13H,2,4,7,9,12H2,1H3,(H2,19,20,21)
InChIKeyQCGSWKFVANPEMC-UHFFFAOYSA-N
XLogP2.17
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
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-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971575
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111946116
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111937514
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111956534

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine (CID 111877809) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCCn1ccnc1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is QCGSWKFVANPEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c1-2-19-16(20-7-4-9-22-10-8-18-13-22)21-12-14-5-3-6-15(17)11-14/h3,5-6,8,10-11,13H,2,4,7,9,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 303.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111877809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).