1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine

C20H21FN4 — CID 111968611

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccnc2ccccc12
InChIInChI=1S/C20H21FN4/c1-22-20(24-12-10-15-6-8-17(21)9-7-15)25-14-16-11-13-23-19-5-3-2-4-18(16)19/h2-9,11,13H,10,12,14H2,1H3,(H2,22,24,25)
InChIKeyPCZBNLXMGVALHF-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.28
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine (PubChem CID 111968611) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
PubChem CID111968611
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccnc2ccccc12
InChIInChI=1S/C20H21FN4/c1-22-20(24-12-10-15-6-8-17(21)9-7-15)25-14-16-11-13-23-19-5-3-2-4-18(16)19/h2-9,11,13H,10,12,14H2,1H3,(H2,22,24,25)
InChIKeyPCZBNLXMGVALHF-UHFFFAOYSA-N
XLogP3.28
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968551
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968660
1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111978589
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-(3-ethoxypropyl)-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968573
2-methyl-1-(2-methylpropyl)-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968454
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229666
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111229912
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-(furan-2-ylmethyl)-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111751892
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine (CID 111968611) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccnc2ccccc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The InChIKey is PCZBNLXMGVALHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-22-20(24-12-10-15-6-8-17(21)9-7-15)25-14-16-11-13-23-19-5-3-2-4-18(16)19/h2-9,11,13H,10,12,14H2,1H3,(H2,22,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine has a molecular weight of 336.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine is sourced from PubChem (CID 111968611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).