4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide

C21H31FN4O2 — CID 110962375

IUPAC4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H31FN4O2/c1-3-23-20(26-12-10-25(11-13-26)17(2)27)24-16-21(8-14-28-15-9-21)18-4-6-19(22)7-5-18/h4-7H,3,8-16H2,1-2H3,(H,23,24)
InChIKeyUOMPEMFUYQHBHR-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.00
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide (PubChem CID 110962375) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
PubChem CID110962375
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H31FN4O2/c1-3-23-20(26-12-10-25(11-13-26)17(2)27)24-16-21(8-14-28-15-9-21)18-4-6-19(22)7-5-18/h4-7H,3,8-16H2,1-2H3,(H,23,24)
InChIKeyUOMPEMFUYQHBHR-UHFFFAOYSA-N
XLogP2.00
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.00
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

4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963700
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
4-acetyl-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963669
4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962467
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727672
N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302401
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide (CID 110962375) is 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is UOMPEMFUYQHBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-3-23-20(26-12-10-25(11-13-26)17(2)27)24-16-21(8-14-28-15-9-21)18-4-6-19(22)7-5-18/h4-7H,3,8-16H2,1-2H3,(H,23,24).
What are the key properties of 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 390.50 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110962375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).