N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C19H27FN4O3 — CID 111301381

IUPACN-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCOc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H27FN4O3/c1-21-19(22-7-13-26-16-5-2-4-15(20)14-16)24-10-8-23(9-11-24)18(25)17-6-3-12-27-17/h2,4-5,14,17H,3,6-13H2,1H3,(H,21,22)
InChIKeyPXKJQZHWMMAXIC-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.10
Rot. Bonds5

About N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301381) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301381
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCOc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H27FN4O3/c1-21-19(22-7-13-26-16-5-2-4-15(20)14-16)24-10-8-23(9-11-24)18(25)17-6-3-12-27-17/h2,4-5,14,17H,3,6-13H2,1H3,(H,21,22)
InChIKeyPXKJQZHWMMAXIC-UHFFFAOYSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.10
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'}

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Related Compounds

N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302726
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
N-[2-(3-fluorophenoxy)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144151
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740965
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111302941
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301750
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301381) is N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCCOc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is PXKJQZHWMMAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-21-19(22-7-13-26-16-5-2-4-15(20)14-16)24-10-8-23(9-11-24)18(25)17-6-3-12-27-17/h2,4-5,14,17H,3,6-13H2,1H3,(H,21,22).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 378.45 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).