4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide

C21H28FN5O2 — CID 111165810

IUPAC4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN5O2/c1-23-21(25-16-17-3-8-20(24-15-17)29-14-13-28-2)27-11-9-26(10-12-27)19-6-4-18(22)5-7-19/h3-8,15H,9-14,16H2,1-2H3,(H,23,25)
InChIKeyAFZPOURQENKFAR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.14
Rot. Bonds7

About 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide

4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111165810) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111165810
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H28FN5O2/c1-23-21(25-16-17-3-8-20(24-15-17)29-14-13-28-2)27-11-9-26(10-12-27)19-6-4-18(22)5-7-19/h3-8,15H,9-14,16H2,1-2H3,(H,23,25)
InChIKeyAFZPOURQENKFAR-UHFFFAOYSA-N
XLogP2.14
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
N'-methyl-4-phenyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110960663
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946656
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723247
N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111165797
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165413
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737462
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168857

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide (CID 111165810) is 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(OCCOC)nc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is AFZPOURQENKFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-23-21(25-16-17-3-8-20(24-15-17)29-14-13-28-2)27-11-9-26(10-12-27)19-6-4-18(22)5-7-19/h3-8,15H,9-14,16H2,1-2H3,(H,23,25).
What are the key properties of 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 401.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111165810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).