N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide

C21H28N4O4 — CID 111166461

IUPACN'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H28N4O4/c1-3-22-21(23-15-16-7-8-17(26)19(14-16)28-4-2)25-11-9-24(10-12-25)20(27)18-6-5-13-29-18/h5-8,13-14,26H,3-4,9-12,15H2,1-2H3,(H,22,23)
InChIKeyHGYCIUVYWLAIPT-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.31
Rot. Bonds6

About N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide

N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111166461) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111166461
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H28N4O4/c1-3-22-21(23-15-16-7-8-17(26)19(14-16)28-4-2)25-11-9-24(10-12-25)20(27)18-6-5-13-29-18/h5-8,13-14,26H,3-4,9-12,15H2,1-2H3,(H,22,23)
InChIKeyHGYCIUVYWLAIPT-UHFFFAOYSA-N
XLogP2.31
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.31
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'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168238
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166774
N'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-ethyl-4-(furan-2-carbonyl)-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168811
N-ethyl-4-(furan-2-carbonyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166658
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211097
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166456
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167865

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide (CID 111166461) is N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(O)c(OCC)c1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is HGYCIUVYWLAIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-22-21(23-15-16-7-8-17(26)19(14-16)28-4-2)25-11-9-24(10-12-25)20(27)18-6-5-13-29-18/h5-8,13-14,26H,3-4,9-12,15H2,1-2H3,(H,22,23).
What are the key properties of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 400.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111166461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).