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

C22H30FIN4O2 — CID 111169019

IUPACN-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-4-24-21(25-16-22(2,3)17-8-5-6-9-18(17)23)27-13-11-26(12-14-27)20(28)19-10-7-15-29-19;/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25);1H
InChIKeyAEQSSVPRLVDMJC-UHFFFAOYSA-N
MW528.41 g/mol
LogP3.74
Rot. Bonds5

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

N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111169019) has the molecular formula C22H30FIN4O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111169019
Molecular FormulaC22H30FIN4O2
Molecular Weight528.41 g/mol
Exact Mass528.14
IUPAC NameN-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-4-24-21(25-16-22(2,3)17-8-5-6-9-18(17)23)27-13-11-26(12-14-27)20(28)19-10-7-15-29-19;/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25);1H
InChIKeyAEQSSVPRLVDMJC-UHFFFAOYSA-N
XLogP3.74
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 53.74
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'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N'-(2-cyclohexylethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167054
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
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'-pentylpiperazine-1-carboximidamide
CID 111166041
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'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168811
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168585
tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111167622

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111169019) is N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AEQSSVPRLVDMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.HI/c1-4-24-21(25-16-22(2,3)17-8-5-6-9-18(17)23)27-13-11-26(12-14-27)20(28)19-10-7-15-29-19;/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 528.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-fluorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111169019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).