1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine

C18H26FN3O2 — CID 75533484

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1(O)CCOCC1)NCCc1cccc(F)c1
InChIInChI=1S/C18H26FN3O2/c1-2-9-20-17(22-14-18(23)7-11-24-12-8-18)21-10-6-15-4-3-5-16(19)13-15/h2-5,13,23H,1,6-12,14H2,(H2,20,21,22)
InChIKeyXCJMAZKLKUUFBW-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.63
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine

1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 75533484) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine
PubChem CID75533484
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC1(O)CCOCC1)NCCc1cccc(F)c1
InChIInChI=1S/C18H26FN3O2/c1-2-9-20-17(22-14-18(23)7-11-24-12-8-18)21-10-6-15-4-3-5-16(19)13-15/h2-5,13,23H,1,6-12,14H2,(H2,20,21,22)
InChIKeyXCJMAZKLKUUFBW-UHFFFAOYSA-N
XLogP1.63
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111230242
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981184
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111639164
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908692
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111394972
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine (CID 75533484) is 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CC1(O)CCOCC1)NCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is XCJMAZKLKUUFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-2-9-20-17(22-14-18(23)7-11-24-12-8-18)21-10-6-15-4-3-5-16(19)13-15/h2-5,13,23H,1,6-12,14H2,(H2,20,21,22).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine?
1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 335.42 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 75533484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).