1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine

C18H27FN4O — CID 110982547

IUPAC1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1ccc(N2CCC(O)CC2)c(F)c1)NCC
InChIInChI=1S/C18H27FN4O/c1-3-9-21-18(20-4-2)22-13-14-5-6-17(16(19)12-14)23-10-7-15(24)8-11-23/h3,5-6,12,15,24H,1,4,7-11,13H2,2H3,(H2,20,21,22)
InChIKeyVVOHIFFECDPTBW-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.03
Rot. Bonds6

About 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine

1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110982547) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
PubChem CID110982547
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1ccc(N2CCC(O)CC2)c(F)c1)NCC
InChIInChI=1S/C18H27FN4O/c1-3-9-21-18(20-4-2)22-13-14-5-6-17(16(19)12-14)23-10-7-15(24)8-11-23/h3,5-6,12,15,24H,1,4,7-11,13H2,2H3,(H2,20,21,22)
InChIKeyVVOHIFFECDPTBW-UHFFFAOYSA-N
XLogP2.03
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.03
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-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111209374
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530727
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111321735
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173808
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111316154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine (CID 110982547) is 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1ccc(N2CCC(O)CC2)c(F)c1)NCC.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is VVOHIFFECDPTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-3-9-21-18(20-4-2)22-13-14-5-6-17(16(19)12-14)23-10-7-15(24)8-11-23/h3,5-6,12,15,24H,1,4,7-11,13H2,2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 334.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110982547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).