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

C20H27IN4O3 — CID 111166424

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(O)c1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H26N4O3.HI/c1-2-21-20(22-9-8-16-5-3-6-17(25)15-16)24-12-10-23(11-13-24)19(26)18-7-4-14-27-18;/h3-7,14-15,25H,2,8-13H2,1H3,(H,21,22);1H
InChIKeyWPMCNQXTXPDCKB-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.57
Rot. Bonds5

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

N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166424) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111166424
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(O)c1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H26N4O3.HI/c1-2-21-20(22-9-8-16-5-3-6-17(25)15-16)24-12-10-23(11-13-24)19(26)18-7-4-14-27-18;/h3-7,14-15,25H,2,8-13H2,1H3,(H,21,22);1H
InChIKeyWPMCNQXTXPDCKB-UHFFFAOYSA-N
XLogP2.57
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111166181
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide
CID 111167753
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
ethyl 4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162836
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N-ethyl-4-(furan-2-carbonyl)-N'-(2-naphthalen-1-ylethyl)piperazine-1-carboximidamide
CID 111168209
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130504
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111169001

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111166424) is N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cccc(O)c1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WPMCNQXTXPDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-2-21-20(22-9-8-16-5-3-6-17(25)15-16)24-12-10-23(11-13-24)19(26)18-7-4-14-27-18;/h3-7,14-15,25H,2,8-13H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).