1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine

C19H21FN4 — CID 111498354

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cc(C#N)ccc1F
InChIInChI=1S/C19H21FN4/c1-22-19(23-11-5-8-15-6-3-2-4-7-15)24-14-17-12-16(13-21)9-10-18(17)20/h2-4,6-7,9-10,12H,5,8,11,14H2,1H3,(H2,22,23,24)
InChIKeyUBBOLFTXDFPHOM-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.00
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine (PubChem CID 111498354) has the molecular formula C19H21FN4 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
PubChem CID111498354
Molecular FormulaC19H21FN4
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cc(C#N)ccc1F
InChIInChI=1S/C19H21FN4/c1-22-19(23-11-5-8-15-6-3-2-4-7-15)24-14-17-12-16(13-21)9-10-18(17)20/h2-4,6-7,9-10,12H,5,8,11,14H2,1H3,(H2,22,23,24)
InChIKeyUBBOLFTXDFPHOM-UHFFFAOYSA-N
XLogP3.00
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498691
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-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111498919
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111763601
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111498492
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111498938
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine (CID 111498354) is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine is C/N=C(\NCCCc1ccccc1)NCc1cc(C#N)ccc1F.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The InChIKey is UBBOLFTXDFPHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4/c1-22-19(23-11-5-8-15-6-3-2-4-7-15)24-14-17-12-16(13-21)9-10-18(17)20/h2-4,6-7,9-10,12H,5,8,11,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine has a molecular weight of 324.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111498354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).