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

C20H21N3O4 — CID 110662246

IUPAC5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1OCC(=O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C20H21N3O4/c1-14-4-2-3-5-17(14)26-13-19(24)23-10-8-22(9-11-23)15-6-7-18-16(12-15)21-20(25)27-18/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyNCJMFAPODZXULP-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.16
Rot. Bonds4

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

5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 110662246) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID110662246
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1OCC(=O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C20H21N3O4/c1-14-4-2-3-5-17(14)26-13-19(24)23-10-8-22(9-11-23)15-6-7-18-16(12-15)21-20(25)27-18/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyNCJMFAPODZXULP-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-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662247
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-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
2-(2-methylphenoxy)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 110665357
2-(2-methylphenoxy)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122335212
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
CID 110390420
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 110662246) is 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is Cc1ccccc1OCC(=O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NCJMFAPODZXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-4-2-3-5-17(14)26-13-19(24)23-10-8-22(9-11-23)15-6-7-18-16(12-15)21-20(25)27-18/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of 5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
5-[4-[2-(2-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-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110662246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).