4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide

C25H32BrN3O3 — CID 171667559

IUPAC4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide
SMILESBr.COc1cc(CN2CCN(C)CC2c2ccccc2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C25H31N3O3.BrH/c1-18-22(19(2)31-26-18)17-30-24-11-10-20(14-25(24)29-4)15-28-13-12-27(3)16-23(28)21-8-6-5-7-9-21;/h5-11,14,23H,12-13,15-17H2,1-4H3;1H
InChIKeySHQRLZJXLQJQLQ-UHFFFAOYSA-N
MW502.45 g/mol
LogP4.95
Rot. Bonds7

About 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide

4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide (PubChem CID 171667559) has the molecular formula C25H32BrN3O3 and a molecular weight of 502.45 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide
PubChem CID171667559
Molecular FormulaC25H32BrN3O3
Molecular Weight502.45 g/mol
Exact Mass501.16
IUPAC Name4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide
SMILESBr.COc1cc(CN2CCN(C)CC2c2ccccc2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C25H31N3O3.BrH/c1-18-22(19(2)31-26-18)17-30-24-11-10-20(14-25(24)29-4)15-28-13-12-27(3)16-23(28)21-8-6-5-7-9-21;/h5-11,14,23H,12-13,15-17H2,1-4H3;1H
InChIKeySHQRLZJXLQJQLQ-UHFFFAOYSA-N
XLogP4.95
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide?
The IUPAC name of 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide (CID 171667559) is 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide.
What is the SMILES notation for 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide?
The canonical SMILES for 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide is Br.COc1cc(CN2CCN(C)CC2c2ccccc2)ccc1OCc1c(C)noc1C.
What is the InChIKey of 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide?
The InChIKey is SHQRLZJXLQJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.BrH/c1-18-22(19(2)31-26-18)17-30-24-11-10-20(14-25(24)29-4)15-28-13-12-27(3)16-23(28)21-8-6-5-7-9-21;/h5-11,14,23H,12-13,15-17H2,1-4H3;1H.
What are the key properties of 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide?
4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide has a molecular weight of 502.45 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenoxy]methyl]-3,5-dimethyl-1,2-oxazole;hydrobromide is sourced from PubChem (CID 171667559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).