N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide

C23H31FN6O — CID 111165947

IUPACN-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN6O/c1-2-25-23(30-12-10-28(11-13-30)21-7-5-20(24)6-8-21)27-18-19-4-3-9-26-22(19)29-14-16-31-17-15-29/h3-9H,2,10-18H2,1H3,(H,25,27)
InChIKeyKPLCDEANOQTTEU-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.35
Rot. Bonds5

About N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111165947) has the molecular formula C23H31FN6O and a molecular weight of 426.54 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111165947
Molecular FormulaC23H31FN6O
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC NameN-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN6O/c1-2-25-23(30-12-10-28(11-13-30)21-7-5-20(24)6-8-21)27-18-19-4-3-9-26-22(19)29-14-16-31-17-15-29/h3-9H,2,10-18H2,1H3,(H,25,27)
InChIKeyKPLCDEANOQTTEU-UHFFFAOYSA-N
XLogP2.35
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-(4-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242929
4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451400
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133868
N-ethyl-4-methyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111211434
(3R)-N-ethyl-3-hydroxy-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551106
N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
N-ethyl-N'-[(4-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206500
N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206054
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111678391
N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983384
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111311321

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111165947) is N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cccnc1N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is KPLCDEANOQTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O/c1-2-25-23(30-12-10-28(11-13-30)21-7-5-20(24)6-8-21)27-18-19-4-3-9-26-22(19)29-14-16-31-17-15-29/h3-9H,2,10-18H2,1H3,(H,25,27).
What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 426.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111165947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).