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

C19H21FN4 — CID 111362773

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCc1ccccc1F
InChIInChI=1S/C19H21FN4/c1-2-22-19(23-11-10-17-8-3-4-9-18(17)20)24-14-16-7-5-6-15(12-16)13-21/h3-9,12H,2,10-11,14H2,1H3,(H2,22,23,24)
InChIKeyFCWUZOVRDHGVMK-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.00
Rot. Bonds6

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

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111362773) has the molecular formula C19H21FN4 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111362773
Molecular FormulaC19H21FN4
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCc1ccccc1F
InChIInChI=1S/C19H21FN4/c1-2-22-19(23-11-10-17-8-3-4-9-18(17)20)24-14-16-7-5-6-15(12-16)13-21/h3-9,12H,2,10-11,14H2,1H3,(H2,22,23,24)
InChIKeyFCWUZOVRDHGVMK-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 111362773) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCCc1ccccc1F.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is FCWUZOVRDHGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4/c1-2-22-19(23-11-10-17-8-3-4-9-18(17)20)24-14-16-7-5-6-15(12-16)13-21/h3-9,12H,2,10-11,14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]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 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111362773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).