3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one

C26H26N2O2 — CID 25197376

IUPAC3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C26H26N2O2/c29-26-28(24-8-4-5-9-25(24)30-26)19-21-14-16-27(17-15-21)18-20-10-12-23(13-11-20)22-6-2-1-3-7-22/h1-13,21H,14-19H2
InChIKeyVPKWFDUYKSMWRI-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.17
Rot. Bonds5

About 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one

3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 25197376) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID25197376
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C26H26N2O2/c29-26-28(24-8-4-5-9-25(24)30-26)19-21-14-16-27(17-15-21)18-20-10-12-23(13-11-20)22-6-2-1-3-7-22/h1-13,21H,14-19H2
InChIKeyVPKWFDUYKSMWRI-UHFFFAOYSA-N
XLogP5.17
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bifeprunox
CID 208951
3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
3-((1-(4-chlorobenzyl)piperidin-4-yl)methyl)benzo[d]oxazol-2(3H)-one
CID 25199437
N-methyl-2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70682775
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one (CID 25197376) is 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is VPKWFDUYKSMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-26-28(24-8-4-5-9-25(24)30-26)19-21-14-16-27(17-15-21)18-20-10-12-23(13-11-20)22-6-2-1-3-7-22/h1-13,21H,14-19H2.
What are the key properties of 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 398.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 25197376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).