N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide

C21H30FIN4O — CID 111154302

IUPACN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H29FN4O.HI/c1-4-23-21(26-12-15(2)11-16(3)13-26)24-10-9-19-14-27-20(25-19)17-5-7-18(22)8-6-17;/h5-8,14-16H,4,9-13H2,1-3H3,(H,23,24);1H
InChIKeyPRHSTDIOEUNEGS-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.58
Rot. Bonds5

About N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111154302) has the molecular formula C21H30FIN4O and a molecular weight of 500.40 g/mol. Its IUPAC name is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111154302
Molecular FormulaC21H30FIN4O
Molecular Weight500.40 g/mol
Exact Mass500.14
IUPAC NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H29FN4O.HI/c1-4-23-21(26-12-15(2)11-16(3)13-26)24-10-9-19-14-27-20(25-19)17-5-7-18(22)8-6-17;/h5-8,14-16H,4,9-13H2,1-3H3,(H,23,24);1H
InChIKeyPRHSTDIOEUNEGS-UHFFFAOYSA-N
XLogP4.58
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.58
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,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485144
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732923
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168361
N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206161
ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153181
N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153251
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959298

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111154302) is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is PRHSTDIOEUNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O.HI/c1-4-23-21(26-12-15(2)11-16(3)13-26)24-10-9-19-14-27-20(25-19)17-5-7-18(22)8-6-17;/h5-8,14-16H,4,9-13H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 500.40 g/mol, XLogP of 4.58, 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-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111154302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).