N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H31IN4O3 — CID 111166776

IUPACN'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1c(C)cccc1C)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(24-10-16-29-20-17(2)7-5-8-18(20)3)26-13-11-25(12-14-26)21(27)19-9-6-15-28-19;/h5-9,15H,4,10-14,16H2,1-3H3,(H,23,24);1H
InChIKeyGNEMAICHGPTNKA-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.32
Rot. Bonds6

About N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166776) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111166776
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1c(C)cccc1C)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(24-10-16-29-20-17(2)7-5-8-18(20)3)26-13-11-25(12-14-26)21(27)19-9-6-15-28-19;/h5-9,15H,4,10-14,16H2,1-3H3,(H,23,24);1H
InChIKeyGNEMAICHGPTNKA-UHFFFAOYSA-N
XLogP3.32
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(4-methylphenoxy)propyl]piperazine-1-carboximidamide
CID 111166431
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167864
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167865
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166424
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111166124
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166415
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
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'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111166776) is N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1c(C)cccc1C)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GNEMAICHGPTNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-23-22(24-10-16-29-20-17(2)7-5-8-18(20)3)26-13-11-25(12-14-26)21(27)19-9-6-15-28-19;/h5-9,15H,4,10-14,16H2,1-3H3,(H,23,24);1H.
What are the key properties of N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-dimethylphenoxy)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).