4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one

C22H28N2O3 — CID 3025634

IUPAC4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one
SMILESCOc1ccc(O)c(C(CCC(=O)N2CCN(C)CC2)c2ccccc2)c1
InChIInChI=1S/C22H28N2O3/c1-23-12-14-24(15-13-23)22(26)11-9-19(17-6-4-3-5-7-17)20-16-18(27-2)8-10-21(20)25/h3-8,10,16,19,25H,9,11-15H2,1-2H3
InChIKeyWBGKSOGUMQKYCN-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.09
Rot. Bonds6

About 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one

4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one (PubChem CID 3025634) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one
PubChem CID3025634
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one
SMILESCOc1ccc(O)c(C(CCC(=O)N2CCN(C)CC2)c2ccccc2)c1
InChIInChI=1S/C22H28N2O3/c1-23-12-14-24(15-13-23)22(26)11-9-19(17-6-4-3-5-7-17)20-16-18(27-2)8-10-21(20)25/h3-8,10,16,19,25H,9,11-15H2,1-2H3
InChIKeyWBGKSOGUMQKYCN-UHFFFAOYSA-N
XLogP3.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Cyclohexyl-1-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propionyl]piperazine
CID 44598192
Cyclohexyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
CID 2802380
3-(4-Methoxyphenyl)-4-methyl-1-(piperidin-1-yl)pentan-1-one
CID 3751885
2-(2-Methoxyphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 6465271
1-[4-[(2-Methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 742502
2-(2-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401818
2-(3-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401820
1-[4-(2,5-Dimethoxy-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17366599
2-(2-Methoxy-phenyl)-1-{4-[2-(2-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364189
2-(3-Methoxy-phenyl)-1-{4-[2-(3-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364199
1-Cyclohexanecarbonyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine
CID 44598067
2-Ethyl-1-[4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 53316936

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one?
The IUPAC name of 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one (CID 3025634) is 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one is COc1ccc(O)c(C(CCC(=O)N2CCN(C)CC2)c2ccccc2)c1.
What is the InChIKey of 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one?
The InChIKey is WBGKSOGUMQKYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23-12-14-24(15-13-23)22(26)11-9-19(17-6-4-3-5-7-17)20-16-18(27-2)8-10-21(20)25/h3-8,10,16,19,25H,9,11-15H2,1-2H3.
What are the key properties of 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one?
4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 3025634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).