4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one

C18H17N3O2 — CID 70070501

IUPAC4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cccc(-c3nc4ccccc4o3)c2)CCN1
InChIInChI=1S/C18H17N3O2/c22-17-12-21(9-8-19-17)11-13-4-3-5-14(10-13)18-20-15-6-1-2-7-16(15)23-18/h1-7,10H,8-9,11-12H2,(H,19,22)
InChIKeyOXQBBJWLBIKEEG-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.43
Rot. Bonds3

About 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one

4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one (PubChem CID 70070501) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one
PubChem CID70070501
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cccc(-c3nc4ccccc4o3)c2)CCN1
InChIInChI=1S/C18H17N3O2/c22-17-12-21(9-8-19-17)11-13-4-3-5-14(10-13)18-20-15-6-1-2-7-16(15)23-18/h1-7,10H,8-9,11-12H2,(H,19,22)
InChIKeyOXQBBJWLBIKEEG-UHFFFAOYSA-N
XLogP2.43
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
L 697639
CID 60832
L 696229
CID 72352
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(2'-Methylphenyl)benzoxazole
CID 154899
BI 99179
CID 51346964
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
L 696040
CID 131887
3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one (CID 70070501) is 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one is O=C1CN(Cc2cccc(-c3nc4ccccc4o3)c2)CCN1.
What is the InChIKey of 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one?
The InChIKey is OXQBBJWLBIKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-17-12-21(9-8-19-17)11-13-4-3-5-14(10-13)18-20-15-6-1-2-7-16(15)23-18/h1-7,10H,8-9,11-12H2,(H,19,22).
What are the key properties of 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one?
4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one has a molecular weight of 307.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 70070501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).