5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C20H21N3O4 — CID 110662247

IUPAC5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(OCC(=O)N2CCN(c3ccc4oc(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C20H21N3O4/c1-14-3-2-4-16(11-14)26-13-19(24)23-9-7-22(8-10-23)15-5-6-18-17(12-15)21-20(25)27-18/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
InChIKeyRILBEHPTXIOLSD-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.16
Rot. Bonds4

About 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 110662247) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID110662247
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(OCC(=O)N2CCN(c3ccc4oc(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C20H21N3O4/c1-14-3-2-4-16(11-14)26-13-19(24)23-9-7-22(8-10-23)15-5-6-18-17(12-15)21-20(25)27-18/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
InChIKeyRILBEHPTXIOLSD-UHFFFAOYSA-N
XLogP2.16
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662250
5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662246
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 8910389
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
5-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662236
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 110662247) is 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is Cc1cccc(OCC(=O)N2CCN(c3ccc4oc(=O)[nH]c4c3)CC2)c1.
What is the InChIKey of 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RILBEHPTXIOLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-3-2-4-16(11-14)26-13-19(24)23-9-7-22(8-10-23)15-5-6-18-17(12-15)21-20(25)27-18/h2-6,11-12H,7-10,13H2,1H3,(H,21,25).
What are the key properties of 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 367.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110662247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).