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

C24H33IN4O3 — CID 111166486

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-2-25-24(28-14-12-27(13-15-28)23(29)21-11-7-16-30-21)26-18-20-10-6-17-31-22(20)19-8-4-3-5-9-19;/h3-5,7-9,11,16,20,22H,2,6,10,12-15,17-18H2,1H3,(H,25,26);1H
InChIKeyJBMCQFKNDMRHJV-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.79
Rot. Bonds5

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

N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166486) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111166486
Molecular FormulaC24H33IN4O3
Molecular Weight552.46 g/mol
Exact Mass552.16
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-2-25-24(28-14-12-27(13-15-28)23(29)21-11-7-16-30-21)26-18-20-10-6-17-31-22(20)19-8-4-3-5-9-19;/h3-5,7-9,11,16,20,22H,2,6,10,12-15,17-18H2,1H3,(H,25,26);1H
InChIKeyJBMCQFKNDMRHJV-UHFFFAOYSA-N
XLogP3.79
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

4-(furan-2-carbonyl)-N'-methyl-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111166065
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-methylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166352
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166648
N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119157846
N'-(2-cyclohexylethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167054
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111301788
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485610

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111166486) is N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JBMCQFKNDMRHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-2-25-24(28-14-12-27(13-15-28)23(29)21-11-7-16-30-21)26-18-20-10-6-17-31-22(20)19-8-4-3-5-9-19;/h3-5,7-9,11,16,20,22H,2,6,10,12-15,17-18H2,1H3,(H,25,26);1H.
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 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-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).