N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide

C25H30FN5O2 — CID 18693667

IUPACN'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCN(CCO)CC2)no1
InChIInChI=1S/C25H30FN5O2/c1-18(20-7-8-22(23(26)15-20)19-5-3-2-4-6-19)24-16-21(29-33-24)17-28-25(27)31-11-9-30(10-12-31)13-14-32/h2-8,15-16,18,32H,9-14,17H2,1H3,(H2,27,28)
InChIKeyBUUUWCJEJUGKSF-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.06
Rot. Bonds7

About N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide

N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide (PubChem CID 18693667) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide
PubChem CID18693667
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCN(CCO)CC2)no1
InChIInChI=1S/C25H30FN5O2/c1-18(20-7-8-22(23(26)15-20)19-5-3-2-4-6-19)24-16-21(29-33-24)17-28-25(27)31-11-9-30(10-12-31)13-14-32/h2-8,15-16,18,32H,9-14,17H2,1H3,(H2,27,28)
InChIKeyBUUUWCJEJUGKSF-UHFFFAOYSA-N
XLogP3.06
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Rimacalib
CID 9800765
SMP 114; N-[3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-4-morpholinecarboximidamide
CID 40486337
N-[[4-fluoro-2-(3-methylisoxazol-5-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717526
CID 10157465
CID 10157465
[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methanamine
CID 15895123
N,N'-Di-(tert-butoxycarbonyl)-N"-{5-[1-(2-fluoro-biphenyl-4-yl)-ethyl]-isoxazol-3-ylmethyl}-guanidine
CID 15895124
tert-butyl N-[(E)-N,N-dimethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamate
CID 15895132
N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 18693326
N-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 18693327
2-[[3-[1-(3-Fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine
CID 18693329
2-[[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methylamino]-1,4,5,6-tetrahydropyrimidin-5-ol
CID 18693332
N'-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]piperidine-1-carboximidamide
CID 18693346

Frequently Asked Questions

What is the IUPAC name of N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide (CID 18693667) is N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N2CCN(CCO)CC2)no1.
What is the InChIKey of N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The InChIKey is BUUUWCJEJUGKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-18(20-7-8-22(23(26)15-20)19-5-3-2-4-6-19)24-16-21(29-33-24)17-28-25(27)31-11-9-30(10-12-31)13-14-32/h2-8,15-16,18,32H,9-14,17H2,1H3,(H2,27,28).
What are the key properties of N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide has a molecular weight of 451.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 18693667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).