2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine

C18H22FN3O — CID 111231943

IUPAC2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N/Cc1ccc(F)cc1)NCCc1ccco1
InChIInChI=1S/C18H22FN3O/c1-14(2)12-21-18(20-10-9-17-4-3-11-23-17)22-13-15-5-7-16(19)8-6-15/h3-8,11H,1,9-10,12-13H2,2H3,(H2,20,21,22)
InChIKeyALQCRWLCSAHQPE-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.27
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine

2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine (PubChem CID 111231943) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
PubChem CID111231943
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N/Cc1ccc(F)cc1)NCCc1ccco1
InChIInChI=1S/C18H22FN3O/c1-14(2)12-21-18(20-10-9-17-4-3-11-23-17)22-13-15-5-7-16(19)8-6-15/h3-8,11H,1,9-10,12-13H2,2H3,(H2,20,21,22)
InChIKeyALQCRWLCSAHQPE-UHFFFAOYSA-N
XLogP3.27
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111353451
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111753590
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111250058
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586606
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111356313
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136701220
N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111356441
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine (CID 111231943) is 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(=N/Cc1ccc(F)cc1)NCCc1ccco1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The InChIKey is ALQCRWLCSAHQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-14(2)12-21-18(20-10-9-17-4-3-11-23-17)22-13-15-5-7-16(19)8-6-15/h3-8,11H,1,9-10,12-13H2,2H3,(H2,20,21,22).
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine has a molecular weight of 315.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111231943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).