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

C17H33IN4O2 — CID 111300974

IUPACN-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H32N4O2.HI/c1-17(2,3)7-8-19-16(18-4)21-11-9-20(10-12-21)15(22)14-6-5-13-23-14;/h14H,5-13H2,1-4H3,(H,18,19);1H
InChIKeyDMRGXXWFAIALBS-UHFFFAOYSA-N
MW452.38 g/mol
LogP1.94
Rot. Bonds3

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

N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300974) has the molecular formula C17H33IN4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300974
Molecular FormulaC17H33IN4O2
Molecular Weight452.38 g/mol
Exact Mass452.16
IUPAC NameN-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C17H32N4O2.HI/c1-17(2,3)7-8-19-16(18-4)21-11-9-20(10-12-21)15(22)14-6-5-13-23-14;/h14H,5-13H2,1-4H3,(H,18,19);1H
InChIKeyDMRGXXWFAIALBS-UHFFFAOYSA-N
XLogP1.94
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 51.94
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-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111301028
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750
N-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300876
N'-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131756

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300974) is N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(C)(C)C)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DMRGXXWFAIALBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.HI/c1-17(2,3)7-8-19-16(18-4)21-11-9-20(10-12-21)15(22)14-6-5-13-23-14;/h14H,5-13H2,1-4H3,(H,18,19);1H.
What are the key properties of N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 1.94, 3 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'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).