1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C18H18F2N4 — CID 111763601

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(C#N)cc1F
InChIInChI=1S/C18H18F2N4/c1-22-18(23-9-8-13-3-6-16(19)7-4-13)24-12-15-5-2-14(11-21)10-17(15)20/h2-7,10H,8-9,12H2,1H3,(H2,22,23,24)
InChIKeyOYCQLMDGNYEMTN-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.74
Rot. Bonds5

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111763601) has the molecular formula C18H18F2N4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111763601
Molecular FormulaC18H18F2N4
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(C#N)cc1F
InChIInChI=1S/C18H18F2N4/c1-22-18(23-9-8-13-3-6-16(19)7-4-13)24-12-15-5-2-14(11-21)10-17(15)20/h2-7,10H,8-9,12H2,1H3,(H2,22,23,24)
InChIKeyOYCQLMDGNYEMTN-UHFFFAOYSA-N
XLogP2.74
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.74
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-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine 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-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-(3-butoxypropyl)-3-[(4-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763992
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498433
1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768236
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604380
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498691
N-tert-butyl-2-[[N-[(4-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767817
1-[(4-cyanophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171391

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111763601) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(C#N)cc1F.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is OYCQLMDGNYEMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4/c1-22-18(23-9-8-13-3-6-16(19)7-4-13)24-12-15-5-2-14(11-21)10-17(15)20/h2-7,10H,8-9,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 328.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111763601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).