N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide

C23H38FN5O — CID 111327066

IUPACN-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N1CCN(CC(C)C)CC1
InChIInChI=1S/C23H38FN5O/c1-4-25-23(29-13-11-27(12-14-29)17-18(2)3)26-16-19-5-6-22(21(24)15-19)28-9-7-20(30)8-10-28/h5-6,15,18,20,30H,4,7-14,16-17H2,1-3H3,(H,25,26)
InChIKeyPANLVTJEKMSOLT-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.53
Rot. Bonds6

About N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide

N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide (PubChem CID 111327066) has the molecular formula C23H38FN5O and a molecular weight of 419.59 g/mol. Its IUPAC name is N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
PubChem CID111327066
Molecular FormulaC23H38FN5O
Molecular Weight419.59 g/mol
Exact Mass419.31
IUPAC NameN-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N1CCN(CC(C)C)CC1
InChIInChI=1S/C23H38FN5O/c1-4-25-23(29-13-11-27(12-14-29)17-18(2)3)26-16-19-5-6-22(21(24)15-19)28-9-7-20(30)8-10-28/h5-6,15,18,20,30H,4,7-14,16-17H2,1-3H3,(H,25,26)
InChIKeyPANLVTJEKMSOLT-UHFFFAOYSA-N
XLogP2.53
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-propan-2-ylguanidine
CID 111127328
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984929
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-prop-2-enylguanidine
CID 110982547
4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 110963711
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327032
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111321735
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
CID 62775695

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide (CID 111327066) is N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)N1CCN(CC(C)C)CC1.
What is the InChIKey of N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide?
The InChIKey is PANLVTJEKMSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O/c1-4-25-23(29-13-11-27(12-14-29)17-18(2)3)26-16-19-5-6-22(21(24)15-19)28-9-7-20(30)8-10-28/h5-6,15,18,20,30H,4,7-14,16-17H2,1-3H3,(H,25,26).
What are the key properties of N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide?
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide has a molecular weight of 419.59 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111327066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).