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

C20H29FN4O2 — CID 111301731

IUPACN-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H29FN4O2/c1-2-22-20(23-9-8-16-5-3-6-17(21)15-16)25-12-10-24(11-13-25)19(26)18-7-4-14-27-18/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,22,23)
InChIKeyJSZMAFCQLLDRDK-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.66
Rot. Bonds5

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

N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301731) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301731
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC NameN-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H29FN4O2/c1-2-22-20(23-9-8-16-5-3-6-17(21)15-16)25-12-10-24(11-13-25)19(26)18-7-4-14-27-18/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,22,23)
InChIKeyJSZMAFCQLLDRDK-UHFFFAOYSA-N
XLogP1.66
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.66
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'}

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Related Compounds

N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300473
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302401
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301353
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111301223
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111301788

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301731) is N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is JSZMAFCQLLDRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-2-22-20(23-9-8-16-5-3-6-17(21)15-16)25-12-10-24(11-13-25)19(26)18-7-4-14-27-18/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 376.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).