N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C18H26FIN4O2 — CID 111302794

IUPACN-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C18H25FN4O2.HI/c1-20-18(21-13-14-5-2-3-6-15(14)19)23-10-8-22(9-11-23)17(24)16-7-4-12-25-16;/h2-3,5-6,16H,4,7-13H2,1H3,(H,20,21);1H
InChIKeyMJXIIAKYIFYSHL-UHFFFAOYSA-N
MW476.33 g/mol
LogP1.84
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302794) has the molecular formula C18H26FIN4O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302794
Molecular FormulaC18H26FIN4O2
Molecular Weight476.33 g/mol
Exact Mass476.11
IUPAC NameN-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C18H25FN4O2.HI/c1-20-18(21-13-14-5-2-3-6-15(14)19)23-10-8-22(9-11-23)17(24)16-7-4-12-25-16;/h2-3,5-6,16H,4,7-13H2,1H3,(H,20,21);1H
InChIKeyMJXIIAKYIFYSHL-UHFFFAOYSA-N
XLogP1.84
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 51.84
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'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302312
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300426
N-(1,3-benzodioxol-4-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131940
N-[(2,4-dimethylphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301124
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302397
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302752
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131807

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302794) is N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MJXIIAKYIFYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2.HI/c1-20-18(21-13-14-5-2-3-6-15(14)19)23-10-8-22(9-11-23)17(24)16-7-4-12-25-16;/h2-3,5-6,16H,4,7-13H2,1H3,(H,20,21);1H.
What are the key properties of N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).