ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane

C30H49N3O5 — CID 145052495

IUPACethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane
SMILESCC.CC.CC1COC1.COc1cc(C)ccc1C(N)=O.Cc1ccc(N2CCN(C(=O)CO)CC2)cc1
InChIInChI=1S/C13H18N2O2.C9H11NO2.C4H8O.2C2H6/c1-11-2-4-12(5-3-11)14-6-8-15(9-7-14)13(17)10-16;1-6-3-4-7(9(10)11)8(5-6)12-2;1-4-2-5-3-4;2*1-2/h2-5,16H,6-10H2,1H3;3-5H,1-2H3,(H2,10,11);4H,2-3H2,1H3;2*1-2H3
InChIKeyCKYBCUAIOZKWGW-UHFFFAOYSA-N
MW531.74 g/mol
LogP4.44
Rot. Bonds4

About ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane

ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane (PubChem CID 145052495) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane.

Molecular Properties

Compound Nameethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane
PubChem CID145052495
Molecular FormulaC30H49N3O5
Molecular Weight531.74 g/mol
Exact Mass531.37
IUPAC Nameethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane
SMILESCC.CC.CC1COC1.COc1cc(C)ccc1C(N)=O.Cc1ccc(N2CCN(C(=O)CO)CC2)cc1
InChIInChI=1S/C13H18N2O2.C9H11NO2.C4H8O.2C2H6/c1-11-2-4-12(5-3-11)14-6-8-15(9-7-14)13(17)10-16;1-6-3-4-7(9(10)11)8(5-6)12-2;1-4-2-5-3-4;2*1-2/h2-5,16H,6-10H2,1H3;3-5H,1-2H3,(H2,10,11);4H,2-3H2,1H3;2*1-2H3
InChIKeyCKYBCUAIOZKWGW-UHFFFAOYSA-N
XLogP4.44
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.74
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane with MolForge

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Related Compounds

ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-methoxybenzamide
CID 17433247
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
1-(2-methoxy-4-methylphenyl)-2-(oxan-4-yl)ethanone
CID 106790346
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
2-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 43794292
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane?
The IUPAC name of ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane (CID 145052495) is ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane.
What is the SMILES notation for ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane?
The canonical SMILES for ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane is CC.CC.CC1COC1.COc1cc(C)ccc1C(N)=O.Cc1ccc(N2CCN(C(=O)CO)CC2)cc1.
What is the InChIKey of ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane?
The InChIKey is CKYBCUAIOZKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C9H11NO2.C4H8O.2C2H6/c1-11-2-4-12(5-3-11)14-6-8-15(9-7-14)13(17)10-16;1-6-3-4-7(9(10)11)8(5-6)12-2;1-4-2-5-3-4;2*1-2/h2-5,16H,6-10H2,1H3;3-5H,1-2H3,(H2,10,11);4H,2-3H2,1H3;2*1-2H3.
What are the key properties of ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane?
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane has a molecular weight of 531.74 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-methoxy-4-methylbenzamide;3-methyloxetane is sourced from PubChem (CID 145052495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).