N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide

C16H28N4O3 — CID 111300281

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCOC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H28N4O3/c1-17-16(18-11-13-4-10-22-12-13)20-7-5-19(6-8-20)15(21)14-3-2-9-23-14/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyFRUCALJDJKOMAI-UHFFFAOYSA-N
MW324.43 g/mol
LogP-0.08
Rot. Bonds3

About N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide

N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111300281) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
PubChem CID111300281
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCOC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H28N4O3/c1-17-16(18-11-13-4-10-22-12-13)20-7-5-19(6-8-20)15(21)14-3-2-9-23-14/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyFRUCALJDJKOMAI-UHFFFAOYSA-N
XLogP-0.08
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131835
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302764
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide (CID 111300281) is N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide is C/N=C(\NCC1CCOC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is FRUCALJDJKOMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-17-16(18-11-13-4-10-22-12-13)20-7-5-19(6-8-20)15(21)14-3-2-9-23-14/h13-14H,2-12H2,1H3,(H,17,18).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 324.43 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).