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

C23H35FN4O — CID 111209374

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCC1=CCCCC1
InChIInChI=1S/C23H35FN4O/c1-2-25-23(26-13-10-18-6-4-3-5-7-18)27-17-19-8-9-22(21(24)16-19)28-14-11-20(29)12-15-28/h6,8-9,16,20,29H,2-5,7,10-15,17H2,1H3,(H2,25,26,27)
InChIKeyNWMSKUIBSPIBIT-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.73
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111209374) has the molecular formula C23H35FN4O and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111209374
Molecular FormulaC23H35FN4O
Molecular Weight402.56 g/mol
Exact Mass402.28
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCC1=CCCCC1
InChIInChI=1S/C23H35FN4O/c1-2-25-23(26-13-10-18-6-4-3-5-7-18)27-17-19-8-9-22(21(24)16-19)28-14-11-20(29)12-15-28/h6,8-9,16,20,29H,2-5,7,10-15,17H2,1H3,(H2,25,26,27)
InChIKeyNWMSKUIBSPIBIT-UHFFFAOYSA-N
XLogP3.73
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.73
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'}

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982547
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-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine (CID 111209374) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is NWMSKUIBSPIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN4O/c1-2-25-23(26-13-10-18-6-4-3-5-7-18)27-17-19-8-9-22(21(24)16-19)28-14-11-20(29)12-15-28/h6,8-9,16,20,29H,2-5,7,10-15,17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111209374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).