N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C18H28FIN4O — CID 111165912

IUPACN-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-2-20-18(21-14-17-4-3-13-24-17)23-11-9-22(10-12-23)16-7-5-15(19)6-8-16;/h5-8,17H,2-4,9-14H2,1H3,(H,20,21);1H
InChIKeyKEBFTFMJBLOCND-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.71
Rot. Bonds4

About N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165912) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111165912
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC NameN-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H27FN4O.HI/c1-2-20-18(21-14-17-4-3-13-24-17)23-11-9-22(10-12-23)16-7-5-15(19)6-8-16;/h5-8,17H,2-4,9-14H2,1H3,(H,20,21);1H
InChIKeyKEBFTFMJBLOCND-UHFFFAOYSA-N
XLogP2.71
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.71
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'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-4-(2-hydroxyphenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111186184
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119120036
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165694
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037
4-benzylidene-N-ethyl-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415269
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111500162
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165408
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111165912) is N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCO1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KEBFTFMJBLOCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-2-20-18(21-14-17-4-3-13-24-17)23-11-9-22(10-12-23)16-7-5-15(19)6-8-16;/h5-8,17H,2-4,9-14H2,1H3,(H,20,21);1H.
What are the key properties of N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).