N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide

C21H27FN4O4 — CID 111167529

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27FN4O4/c1-2-23-21(24-14-17(27)15-30-18-7-5-16(22)6-8-18)26-11-9-25(10-12-26)20(28)19-4-3-13-29-19/h3-8,13,17,27H,2,9-12,14-15H2,1H3,(H,23,24)
InChIKeyIPVCHVDGQPYTGK-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.58
Rot. Bonds7

About N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111167529) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111167529
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27FN4O4/c1-2-23-21(24-14-17(27)15-30-18-7-5-16(22)6-8-18)26-11-9-25(10-12-26)20(28)19-4-3-13-29-19/h3-8,13,17,27H,2,9-12,14-15H2,1H3,(H,23,24)
InChIKeyIPVCHVDGQPYTGK-UHFFFAOYSA-N
XLogP1.58
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168585
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168584
N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
CID 111168555
N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
CID 111168894
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168811
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-methylphenoxy)propyl]piperazine-1-carboximidamide
CID 111166431
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168221
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide (CID 111167529) is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is IPVCHVDGQPYTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-2-23-21(24-14-17(27)15-30-18-7-5-16(22)6-8-18)26-11-9-25(10-12-26)20(28)19-4-3-13-29-19/h3-8,13,17,27H,2,9-12,14-15H2,1H3,(H,23,24).
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 418.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111167529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).