1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone

C24H32N2O3 — CID 18081701

IUPAC1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(O)COc3c(C)ccc(C)c3C)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-17-5-6-18(2)24(19(17)3)29-16-23(28)15-25-11-13-26(14-12-25)22-9-7-21(8-10-22)20(4)27/h5-10,23,28H,11-16H2,1-4H3
InChIKeyQQEVBNOKNFBNFY-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.38
Rot. Bonds7

About 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 18081701) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
PubChem CID18081701
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(O)COc3c(C)ccc(C)c3C)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-17-5-6-18(2)24(19(17)3)29-16-23(28)15-25-11-13-26(14-12-25)22-9-7-21(8-10-22)20(4)27/h5-10,23,28H,11-16H2,1-4H3
InChIKeyQQEVBNOKNFBNFY-UHFFFAOYSA-N
XLogP3.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7304754
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone (CID 18081701) is 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(CC(O)COc3c(C)ccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is QQEVBNOKNFBNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-17-5-6-18(2)24(19(17)3)29-16-23(28)15-25-11-13-26(14-12-25)22-9-7-21(8-10-22)20(4)27/h5-10,23,28H,11-16H2,1-4H3.
What are the key properties of 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 396.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 18081701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).