3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane

C26H29N3O3 — CID 160831284

IUPAC3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
SMILESC.O=c1oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc2n1CO
InChIInChI=1S/C25H25N3O3.CH4/c29-18-28-23-11-5-10-22(24(23)31-25(28)30)27-14-12-26(13-15-27)17-19-6-4-9-21(16-19)20-7-2-1-3-8-20;/h1-11,16,29H,12-15,17-18H2;1H4
InChIKeySGVJGKYBJXYQBH-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.17
Rot. Bonds5

About 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane

3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane (PubChem CID 160831284) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane.

Molecular Properties

Compound Name3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
PubChem CID160831284
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
SMILESC.O=c1oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc2n1CO
InChIInChI=1S/C25H25N3O3.CH4/c29-18-28-23-11-5-10-22(24(23)31-25(28)30)27-14-12-26(13-15-27)17-19-6-4-9-21(16-19)20-7-2-1-3-8-20;/h1-11,16,29H,12-15,17-18H2;1H4
InChIKeySGVJGKYBJXYQBH-UHFFFAOYSA-N
XLogP4.17
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 123607899
3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 56597025
2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
CID 134605980
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
CID 134599405
4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 90838341
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
CID 10873075
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
lithium;7-(4-benzylpiperazin-1-yl)-5-fluoro-1-benzofuran-2-carboxylic acid;hydride
CID 173024540
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate
CID 158722412
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
The IUPAC name of 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane (CID 160831284) is 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane.
What is the SMILES notation for 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
The canonical SMILES for 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane is C.O=c1oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc2n1CO.
What is the InChIKey of 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
The InChIKey is SGVJGKYBJXYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.CH4/c29-18-28-23-11-5-10-22(24(23)31-25(28)30)27-14-12-26(13-15-27)17-19-6-4-9-21(16-19)20-7-2-1-3-8-20;/h1-11,16,29H,12-15,17-18H2;1H4.
What are the key properties of 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane?
3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane has a molecular weight of 431.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane is sourced from PubChem (CID 160831284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).