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

C20H26FN5O — CID 111165778

IUPACN-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN5O/c1-3-22-20(24-15-16-8-9-23-19(14-16)27-2)26-12-10-25(11-13-26)18-6-4-17(21)5-7-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,24)
InChIKeyFHPWAQIYPBJBLK-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.52
Rot. Bonds5

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

N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111165778) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111165778
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC NameN-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN5O/c1-3-22-20(24-15-16-8-9-23-19(14-16)27-2)26-12-10-25(11-13-26)18-6-4-17(21)5-7-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,24)
InChIKeyFHPWAQIYPBJBLK-UHFFFAOYSA-N
XLogP2.52
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
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'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
N-ethyl-4-(2-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111149062
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207608
N-ethyl-4-(2-hydroxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185985
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242647
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111165778) is N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(OC)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is FHPWAQIYPBJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-3-22-20(24-15-16-8-9-23-19(14-16)27-2)26-12-10-25(11-13-26)18-6-4-17(21)5-7-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,24).
What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 371.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111165778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).