N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C18H31IN4O2 — CID 111166082

IUPACN'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(C)(C)C)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-19-17(20-9-8-18(2,3)4)22-12-10-21(11-13-22)16(23)15-7-6-14-24-15;/h6-7,14H,5,8-13H2,1-4H3,(H,19,20);1H
InChIKeyZPHIAHWTOBGHEW-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.06
Rot. Bonds4

About N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166082) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111166082
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC NameN'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(C)(C)C)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-19-17(20-9-8-18(2,3)4)22-12-10-21(11-13-22)16(23)15-7-6-14-24-15;/h6-7,14H,5,8-13H2,1-4H3,(H,19,20);1H
InChIKeyZPHIAHWTOBGHEW-UHFFFAOYSA-N
XLogP3.06
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.06
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-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
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-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166415
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111167622
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111169001
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167864
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166424
N-ethyl-4-(furan-2-carbonyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111166993
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111166082) is N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(C)(C)C)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZPHIAHWTOBGHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-19-17(20-9-8-18(2,3)4)22-12-10-21(11-13-22)16(23)15-7-6-14-24-15;/h6-7,14H,5,8-13H2,1-4H3,(H,19,20);1H.
What are the key properties of N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).