3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

C21H23N3O4 — CID 18142226

IUPAC3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)n3c(=O)oc4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(24-18-5-3-4-6-19(18)28-21(24)26)20(25)23-13-11-22(12-14-23)16-7-9-17(27-2)10-8-16/h3-10,15H,11-14H2,1-2H3
InChIKeyWSBGAESQADUMQB-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.51
Rot. Bonds4

About 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 18142226) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
PubChem CID18142226
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)n3c(=O)oc4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3O4/c1-15(24-18-5-3-4-6-19(18)28-21(24)26)20(25)23-13-11-22(12-14-23)16-7-9-17(27-2)10-8-16/h3-10,15H,11-14H2,1-2H3
InChIKeyWSBGAESQADUMQB-UHFFFAOYSA-N
XLogP2.51
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18886776
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[(2S)-1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 96578085
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 24681030
3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 51929656
3-[(2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 95312675
3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 124752478
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642099
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (CID 18142226) is 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is COc1ccc(N2CCN(C(=O)C(C)n3c(=O)oc4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The InChIKey is WSBGAESQADUMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(24-18-5-3-4-6-19(18)28-21(24)26)20(25)23-13-11-22(12-14-23)16-7-9-17(27-2)10-8-16/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 18142226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).