2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine

C20H24FN3O — CID 111639164

IUPAC2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1ccco1
InChIInChI=1S/C20H24FN3O/c1-2-11-22-19(23-12-8-18-7-4-13-25-18)24-15-20(9-10-20)16-5-3-6-17(21)14-16/h2-7,13-14H,1,8-12,15H2,(H2,22,23,24)
InChIKeyPBAMLLUWBGDXNZ-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.41
Rot. Bonds8

About 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine

2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 111639164) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID111639164
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1ccco1
InChIInChI=1S/C20H24FN3O/c1-2-11-22-19(23-12-8-18-7-4-13-25-18)24-15-20(9-10-20)16-5-3-6-17(21)14-16/h2-7,13-14H,1,8-12,15H2,(H2,22,23,24)
InChIKeyPBAMLLUWBGDXNZ-UHFFFAOYSA-N
XLogP3.41
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.41
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

2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111796521
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-prop-2-enylguanidine
CID 110051946
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110051179
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine
CID 75533484
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111356639
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-prop-2-enylguanidine
CID 136924075
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine (CID 111639164) is 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1ccco1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is PBAMLLUWBGDXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-2-11-22-19(23-12-8-18-7-4-13-25-18)24-15-20(9-10-20)16-5-3-6-17(21)14-16/h2-7,13-14H,1,8-12,15H2,(H2,22,23,24).
What are the key properties of 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine?
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 341.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111639164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).