N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine

C23H27FN4O2 — CID 142679571

IUPACN-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
SMILESCOc1ccc(N2CCN(CCNCc3cc(-c4ccccc4F)no3)CC2)cc1
InChIInChI=1S/C23H27FN4O2/c1-29-19-8-6-18(7-9-19)28-14-12-27(13-15-28)11-10-25-17-20-16-23(26-30-20)21-4-2-3-5-22(21)24/h2-9,16,25H,10-15,17H2,1H3
InChIKeyVFBNTXYJTJIQGL-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.40
Rot. Bonds8

About N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine

N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine (PubChem CID 142679571) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
PubChem CID142679571
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
SMILESCOc1ccc(N2CCN(CCNCc3cc(-c4ccccc4F)no3)CC2)cc1
InChIInChI=1S/C23H27FN4O2/c1-29-19-8-6-18(7-9-19)28-14-12-27(13-15-28)11-10-25-17-20-16-23(26-30-20)21-4-2-3-5-22(21)24/h2-9,16,25H,10-15,17H2,1H3
InChIKeyVFBNTXYJTJIQGL-UHFFFAOYSA-N
XLogP3.40
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine?
The IUPAC name of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine (CID 142679571) is N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine is COc1ccc(N2CCN(CCNCc3cc(-c4ccccc4F)no3)CC2)cc1.
What is the InChIKey of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine?
The InChIKey is VFBNTXYJTJIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-29-19-8-6-18(7-9-19)28-14-12-27(13-15-28)11-10-25-17-20-16-23(26-30-20)21-4-2-3-5-22(21)24/h2-9,16,25H,10-15,17H2,1H3.
What are the key properties of N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine?
N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine has a molecular weight of 410.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 142679571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).