5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole

C31H37N3O3 — CID 18753374

IUPAC5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NOC(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1OC
InChIInChI=1S/C31H37N3O3/c1-35-29-16-15-26(22-30(29)36-2)28-23-27(37-32-28)14-9-17-33-18-20-34(21-19-33)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-16,22,27,31H,9,14,17-21,23H2,1-2H3
InChIKeyUYBDRBJNIURBGG-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.38
Rot. Bonds10

About 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole

5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 18753374) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID18753374
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2=NOC(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1OC
InChIInChI=1S/C31H37N3O3/c1-35-29-16-15-26(22-30(29)36-2)28-23-27(37-32-28)14-9-17-33-18-20-34(21-19-33)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-16,22,27,31H,9,14,17-21,23H2,1-2H3
InChIKeyUYBDRBJNIURBGG-UHFFFAOYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole (CID 18753374) is 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole is COc1ccc(C2=NOC(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1OC.
What is the InChIKey of 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is UYBDRBJNIURBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-35-29-16-15-26(22-30(29)36-2)28-23-27(37-32-28)14-9-17-33-18-20-34(21-19-33)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-16,22,27,31H,9,14,17-21,23H2,1-2H3.
What are the key properties of 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole?
5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 499.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 18753374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).