2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide

C23H31N3O5S — CID 70045150

IUPAC2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide
SMILESCOc1ccccc1OCC(O)CN1CCN(C(C(N)=O)c2ccc(S(C)=O)cc2)CC1
InChIInChI=1S/C23H31N3O5S/c1-30-20-5-3-4-6-21(20)31-16-18(27)15-25-11-13-26(14-12-25)22(23(24)28)17-7-9-19(10-8-17)32(2)29/h3-10,18,22,27H,11-16H2,1-2H3,(H2,24,28)
InChIKeyIDLZISCDDHLAGN-UHFFFAOYSA-N
MW461.58 g/mol
LogP1.02
Rot. Bonds10

About 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide

2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide (PubChem CID 70045150) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide
PubChem CID70045150
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide
SMILESCOc1ccccc1OCC(O)CN1CCN(C(C(N)=O)c2ccc(S(C)=O)cc2)CC1
InChIInChI=1S/C23H31N3O5S/c1-30-20-5-3-4-6-21(20)31-16-18(27)15-25-11-13-26(14-12-25)22(23(24)28)17-7-9-19(10-8-17)32(2)29/h3-10,18,22,27H,11-16H2,1-2H3,(H2,24,28)
InChIKeyIDLZISCDDHLAGN-UHFFFAOYSA-N
XLogP1.02
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 70044151
2-(3,5-difluorophenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 70044853
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 29169851
2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide
CID 70048413
N-(2,6-dimethoxyphenyl)-2-[4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 169439062
(2S)-1-(2-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 95390818
1-(2,6-dimethylphenyl)-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 58160655
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
1-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]propan-2-one
CID 58326088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide?
The IUPAC name of 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide (CID 70045150) is 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide is COc1ccccc1OCC(O)CN1CCN(C(C(N)=O)c2ccc(S(C)=O)cc2)CC1.
What is the InChIKey of 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide?
The InChIKey is IDLZISCDDHLAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-30-20-5-3-4-6-21(20)31-16-18(27)15-25-11-13-26(14-12-25)22(23(24)28)17-7-9-19(10-8-17)32(2)29/h3-10,18,22,27H,11-16H2,1-2H3,(H2,24,28).
What are the key properties of 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide?
2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide has a molecular weight of 461.58 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide is sourced from PubChem (CID 70045150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).