1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C24H40FN5O — CID 111371367

IUPAC1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCCN1CCCCC1C
InChIInChI=1S/C24H40FN5O/c1-3-26-24(27-12-6-14-29-13-5-4-7-19(29)2)28-18-20-8-9-23(22(25)17-20)30-15-10-21(31)11-16-30/h8-9,17,19,21,31H,3-7,10-16,18H2,1-2H3,(H2,26,27,28)
InChIKeyJHELIHTXYIJKSG-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.11
Rot. Bonds8

About 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111371367) has the molecular formula C24H40FN5O and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111371367
Molecular FormulaC24H40FN5O
Molecular Weight433.62 g/mol
Exact Mass433.32
IUPAC Name1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCCN1CCCCC1C
InChIInChI=1S/C24H40FN5O/c1-3-26-24(27-12-6-14-29-13-5-4-7-19(29)2)28-18-20-8-9-23(22(25)17-20)30-15-10-21(31)11-16-30/h8-9,17,19,21,31H,3-7,10-16,18H2,1-2H3,(H2,26,27,28)
InChIKeyJHELIHTXYIJKSG-UHFFFAOYSA-N
XLogP3.11
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371567
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
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-propan-2-ylguanidine
CID 111127328
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370970
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411
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-prop-2-enylguanidine
CID 110982547
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371321
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371237
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111371367) is 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is JHELIHTXYIJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN5O/c1-3-26-24(27-12-6-14-29-13-5-4-7-19(29)2)28-18-20-8-9-23(22(25)17-20)30-15-10-21(31)11-16-30/h8-9,17,19,21,31H,3-7,10-16,18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 433.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111371367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).