3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole

C27H29N3O3 — CID 11442128

IUPAC3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
SMILESCOc1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O3/c1-31-22-11-13-23(14-12-22)32-25(21-7-3-2-4-8-21)15-16-29-17-19-30(20-18-29)27-24-9-5-6-10-26(24)33-28-27/h2-14,25H,15-20H2,1H3
InChIKeyORVYTAZBAFYYLI-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.17
Rot. Bonds8

About 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole

3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole (PubChem CID 11442128) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
PubChem CID11442128
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole
SMILESCOc1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O3/c1-31-22-11-13-23(14-12-22)32-25(21-7-3-2-4-8-21)15-16-29-17-19-30(20-18-29)27-24-9-5-6-10-26(24)33-28-27/h2-14,25H,15-20H2,1H3
InChIKeyORVYTAZBAFYYLI-UHFFFAOYSA-N
XLogP5.17
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
CID 70968716
2-[4-[3-(4-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]pyrimidine
CID 58058011
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656
3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
CID 21029567
4-[3-(3-methoxyphenoxy)-3-phenylpropyl]morpholine
CID 3074452
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
1-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-4-pyridin-2-ylpiperazine
CID 11797416
1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine
CID 42867816
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol
CID 139810907
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole (CID 11442128) is 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole is COc1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
The InChIKey is ORVYTAZBAFYYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-31-22-11-13-23(14-12-22)32-25(21-7-3-2-4-8-21)15-16-29-17-19-30(20-18-29)27-24-9-5-6-10-26(24)33-28-27/h2-14,25H,15-20H2,1H3.
What are the key properties of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole?
3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole has a molecular weight of 443.55 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 11442128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).