N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide

C23H32N4O4 — CID 111168894

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H32N4O4/c1-3-24-23(25-16-20(28)17-31-18(2)19-8-5-4-6-9-19)27-13-11-26(12-14-27)22(29)21-10-7-15-30-21/h4-10,15,18,20,28H,3,11-14,16-17H2,1-2H3,(H,24,25)
InChIKeyXLLLQDPKTZRXBM-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.14
Rot. Bonds8

About N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide

N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide (PubChem CID 111168894) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
PubChem CID111168894
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H32N4O4/c1-3-24-23(25-16-20(28)17-31-18(2)19-8-5-4-6-9-19)27-13-11-26(12-14-27)22(29)21-10-7-15-30-21/h4-10,15,18,20,28H,3,11-14,16-17H2,1-2H3,(H,24,25)
InChIKeyXLLLQDPKTZRXBM-UHFFFAOYSA-N
XLogP2.14
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.14
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-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
CID 111168555
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 110955724
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207233
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168221
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'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide
CID 111167319
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide (CID 111168894) is N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide is CCN/C(=N\CC(O)COC(C)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide?
The InChIKey is XLLLQDPKTZRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-3-24-23(25-16-20(28)17-31-18(2)19-8-5-4-6-9-19)27-13-11-26(12-14-27)22(29)21-10-7-15-30-21/h4-10,15,18,20,28H,3,11-14,16-17H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide has a molecular weight of 428.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).