N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C21H27FN4O2 — CID 111049618

IUPACN'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H27FN4O2/c1-3-28-19-9-4-16(14-20(19)27-2)15-24-21(23)26-12-10-25(11-13-26)18-7-5-17(22)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3,(H2,23,24)
InChIKeyYTQJSZQDAJTPBH-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.87
Rot. Bonds6

About N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111049618) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111049618
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESCCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H27FN4O2/c1-3-28-19-9-4-16(14-20(19)27-2)15-24-21(23)26-12-10-25(11-13-26)18-7-5-17(22)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3,(H2,23,24)
InChIKeyYTQJSZQDAJTPBH-UHFFFAOYSA-N
XLogP2.87
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.87
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

4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111096763
4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119120062
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 122097417
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
4-(4-fluorophenyl)-N'-[2-(2-methoxyphenyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111097686
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 111049618) is N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is CCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is YTQJSZQDAJTPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-3-28-19-9-4-16(14-20(19)27-2)15-24-21(23)26-12-10-25(11-13-26)18-7-5-17(22)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3,(H2,23,24).
What are the key properties of N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 386.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111049618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).