2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

C22H27ClN2O4 — CID 22264424

IUPAC2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(CO)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(CO)c1
InChIInChI=1S/C22H27ClN2O4/c1-16-10-18(13-26)22(19(11-16)14-27)29-15-21(28)25-8-6-24(7-9-25)12-17-2-4-20(23)5-3-17/h2-5,10-11,26-27H,6-9,12-15H2,1H3
InChIKeyHQEYLXUMIISTJN-UHFFFAOYSA-N
MW418.92 g/mol
LogP2.36
Rot. Bonds7

About 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 22264424) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID22264424
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(CO)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(CO)c1
InChIInChI=1S/C22H27ClN2O4/c1-16-10-18(13-26)22(19(11-16)14-27)29-15-21(28)25-8-6-24(7-9-25)12-17-2-4-20(23)5-3-17/h2-5,10-11,26-27H,6-9,12-15H2,1H3
InChIKeyHQEYLXUMIISTJN-UHFFFAOYSA-N
XLogP2.36
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
CID 22264828
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263907
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
2-(2-acetyl-4-methyl-6-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264457
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 22264424) is 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(CO)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(CO)c1.
What is the InChIKey of 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is HQEYLXUMIISTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-16-10-18(13-26)22(19(11-16)14-27)29-15-21(28)25-8-6-24(7-9-25)12-17-2-4-20(23)5-3-17/h2-5,10-11,26-27H,6-9,12-15H2,1H3.
What are the key properties of 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 418.92 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 22264424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).