N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H31FIN5O3 — CID 111378427

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(Cc2cc(C)on2)CC1.I
InChIInChI=1S/C21H30FN5O3.HI/c1-3-23-21(24-13-19(28)15-29-20-6-4-17(22)5-7-20)27-10-8-26(9-11-27)14-18-12-16(2)30-25-18;/h4-7,12,19,28H,3,8-11,13-15H2,1-2H3,(H,23,24);1H
InChIKeyFSLOTLIHEHIBEN-UHFFFAOYSA-N
MW547.41 g/mol
LogP2.26
Rot. Bonds8

About N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111378427) has the molecular formula C21H31FIN5O3 and a molecular weight of 547.41 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111378427
Molecular FormulaC21H31FIN5O3
Molecular Weight547.41 g/mol
Exact Mass547.15
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(Cc2cc(C)on2)CC1.I
InChIInChI=1S/C21H30FN5O3.HI/c1-3-23-21(24-13-19(28)15-29-20-6-4-17(22)5-7-20)27-10-8-26(9-11-27)14-18-12-16(2)30-25-18;/h4-7,12,19,28H,3,8-11,13-15H2,1-2H3,(H,23,24);1H
InChIKeyFSLOTLIHEHIBEN-UHFFFAOYSA-N
XLogP2.26
TPSA86.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378606
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111503552
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111982199
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-(2-phenylsulfanylpropyl)piperazine-1-carboximidamide
CID 111496222
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
CID 111992479
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993110
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452122
(2S)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 94767954
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111378427) is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCN(Cc2cc(C)on2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FSLOTLIHEHIBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O3.HI/c1-3-23-21(24-13-19(28)15-29-20-6-4-17(22)5-7-20)27-10-8-26(9-11-27)14-18-12-16(2)30-25-18;/h4-7,12,19,28H,3,8-11,13-15H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 547.41 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111378427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).