2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

C18H28FN5O — CID 111988483

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCCN(C)CCCOC
InChIInChI=1S/C18H28FN5O/c1-4-21-18(22-8-10-24(2)9-5-11-25-3)23-14-16-12-15(13-20)6-7-17(16)19/h6-7,12H,4-5,8-11,14H2,1-3H3,(H2,21,22,23)
InChIKeySFHYFNPZMVROOB-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.72
Rot. Bonds10

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111988483) has the molecular formula C18H28FN5O and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111988483
Molecular FormulaC18H28FN5O
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCCN(C)CCCOC
InChIInChI=1S/C18H28FN5O/c1-4-21-18(22-8-10-24(2)9-5-11-25-3)23-14-16-12-15(13-20)6-7-17(16)19/h6-7,12H,4-5,8-11,14H2,1-3H3,(H2,21,22,23)
InChIKeySFHYFNPZMVROOB-UHFFFAOYSA-N
XLogP1.72
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.72
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'}

Analyze 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111498943
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111265348
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111652052
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652602
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111988483) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\Cc1cc(C#N)ccc1F)NCCN(C)CCCOC.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is SFHYFNPZMVROOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O/c1-4-21-18(22-8-10-24(2)9-5-11-25-3)23-14-16-12-15(13-20)6-7-17(16)19/h6-7,12H,4-5,8-11,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 349.45 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111988483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).