2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide

C23H31N3O3 — CID 70048413

IUPAC2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(N)=O)N2CCN(CC(O)COc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-17-6-8-19(9-7-17)22(23(24)28)26-12-10-25(11-13-26)15-20(27)16-29-21-5-3-4-18(2)14-21/h3-9,14,20,22,27H,10-13,15-16H2,1-2H3,(H2,24,28)
InChIKeyJTIWIPGZFDYGKJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.89
Rot. Bonds8

About 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide

2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide (PubChem CID 70048413) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide
PubChem CID70048413
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(N)=O)N2CCN(CC(O)COc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-17-6-8-19(9-7-17)22(23(24)28)26-12-10-25(11-13-26)15-20(27)16-29-21-5-3-4-18(2)14-21/h3-9,14,20,22,27H,10-13,15-16H2,1-2H3,(H2,24,28)
InChIKeyJTIWIPGZFDYGKJ-UHFFFAOYSA-N
XLogP1.89
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30738897
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
2-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 70044151
1-(3-methylphenoxy)-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 134058236
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
2-(3,5-difluorophenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 70044853
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]-2-(4-methylsulfinylphenyl)acetamide
CID 70045150
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide (CID 70048413) is 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(N)=O)N2CCN(CC(O)COc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide?
The InChIKey is JTIWIPGZFDYGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17-6-8-19(9-7-17)22(23(24)28)26-12-10-25(11-13-26)15-20(27)16-29-21-5-3-4-18(2)14-21/h3-9,14,20,22,27H,10-13,15-16H2,1-2H3,(H2,24,28).
What are the key properties of 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide?
2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 70048413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).