1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine

C18H24FN3O — CID 111625564

IUPAC1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C18H24FN3O/c1-4-20-17(21-12-16-9-6-10-23-16)22-13-18(2,3)14-7-5-8-15(19)11-14/h5-11H,4,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyCKHVWHWWHSJGOC-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.45
Rot. Bonds6

About 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine

1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine (PubChem CID 111625564) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
PubChem CID111625564
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C18H24FN3O/c1-4-20-17(21-12-16-9-6-10-23-16)22-13-18(2,3)14-7-5-8-15(19)11-14/h5-11H,4,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyCKHVWHWWHSJGOC-UHFFFAOYSA-N
XLogP3.45
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.45
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

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544447
N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611589
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938328
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111987444
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111625097
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-ethyl-2-(furan-2-ylmethyl)-3-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 111491490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine (CID 111625564) is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccco1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine?
The InChIKey is CKHVWHWWHSJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-4-20-17(21-12-16-9-6-10-23-16)22-13-18(2,3)14-7-5-8-15(19)11-14/h5-11H,4,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine?
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine has a molecular weight of 317.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 111625564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).