1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one

C22H26N2O5 — CID 4739992

IUPAC1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)c1
InChIInChI=1S/C22H26N2O5/c1-17-3-2-4-20(15-17)28-14-9-21(26)23-10-12-24(13-11-23)22(27)16-29-19-7-5-18(25)6-8-19/h2-8,15,25H,9-14,16H2,1H3
InChIKeyFIPUFEPUPUUGKO-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.22
Rot. Bonds7

About 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one

1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one (PubChem CID 4739992) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
PubChem CID4739992
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)c1
InChIInChI=1S/C22H26N2O5/c1-17-3-2-4-20(15-17)28-14-9-21(26)23-10-12-24(13-11-23)22(27)16-29-19-7-5-18(25)6-8-19/h2-8,15,25H,9-14,16H2,1H3
InChIKeyFIPUFEPUPUUGKO-UHFFFAOYSA-N
XLogP2.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenoxy)-1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740376
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740245
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 51327383
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one (CID 4739992) is 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one is Cc1cccc(OCCC(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)c1.
What is the InChIKey of 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The InChIKey is FIPUFEPUPUUGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-17-3-2-4-20(15-17)28-14-9-21(26)23-10-12-24(13-11-23)22(27)16-29-19-7-5-18(25)6-8-19/h2-8,15,25H,9-14,16H2,1H3.
What are the key properties of 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one?
1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one has a molecular weight of 398.46 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 4739992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).