N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C21H27FN4O — CID 111054161

IUPACN'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCCOCc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H27FN4O/c1-2-27-16-18-5-3-17(4-6-18)15-24-21(23)26-13-11-25(12-14-26)20-9-7-19(22)8-10-20/h3-10H,2,11-16H2,1H3,(H2,23,24)
InChIKeyCEAGVYNMQSWBAQ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.00
Rot. Bonds6

About N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111054161) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111054161
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC NameN'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCCOCc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H27FN4O/c1-2-27-16-18-5-3-17(4-6-18)15-24-21(23)26-13-11-25(12-14-26)20-9-7-19(22)8-10-20/h3-10H,2,11-16H2,1H3,(H2,23,24)
InChIKeyCEAGVYNMQSWBAQ-UHFFFAOYSA-N
XLogP3.00
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 120974042
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 111054161) is N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is CCOCc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is CEAGVYNMQSWBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-2-27-16-18-5-3-17(4-6-18)15-24-21(23)26-13-11-25(12-14-26)20-9-7-19(22)8-10-20/h3-10H,2,11-16H2,1H3,(H2,23,24).
What are the key properties of N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 370.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111054161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).