N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H29IN4O2 — CID 111168524

IUPACN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-22-21(23-15-18-8-7-16(2)14-17(18)3)25-11-9-24(10-12-25)20(26)19-6-5-13-27-19;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,22,23);1H
InChIKeyUPHMGEVWERIGKH-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.44
Rot. Bonds4

About N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168524) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111168524
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-22-21(23-15-18-8-7-16(2)14-17(18)3)25-11-9-24(10-12-25)20(26)19-6-5-13-27-19;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,22,23);1H
InChIKeyUPHMGEVWERIGKH-UHFFFAOYSA-N
XLogP3.44
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N'-[(3-bromophenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166542
N-ethyl-4-(furan-2-carbonyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166658
N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166774
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168238
N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167746
N-ethyl-4-(furan-2-carbonyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111167330
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-[4-[[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111166068
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166707

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111168524) is N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UPHMGEVWERIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-22-21(23-15-18-8-7-16(2)14-17(18)3)25-11-9-24(10-12-25)20(26)19-6-5-13-27-19;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).