1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone

C20H24N2O3 — CID 46998642

IUPAC1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(Cc2ccccc2CO)CC1
InChIInChI=1S/C20H24N2O3/c23-15-18-7-5-4-6-17(18)14-21-10-12-22(13-11-21)20(24)16-25-19-8-2-1-3-9-19/h1-9,23H,10-16H2
InChIKeyJVOYPANSYVDXBR-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.90
Rot. Bonds6

About 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 46998642) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID46998642
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(Cc2ccccc2CO)CC1
InChIInChI=1S/C20H24N2O3/c23-15-18-7-5-4-6-17(18)14-21-10-12-22(13-11-21)20(24)16-25-19-8-2-1-3-9-19/h1-9,23H,10-16H2
InChIKeyJVOYPANSYVDXBR-UHFFFAOYSA-N
XLogP1.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366265
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 171151135
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55762545

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone (CID 46998642) is 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(Cc2ccccc2CO)CC1.
What is the InChIKey of 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is JVOYPANSYVDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-15-18-7-5-4-6-17(18)14-21-10-12-22(13-11-21)20(24)16-25-19-8-2-1-3-9-19/h1-9,23H,10-16H2.
What are the key properties of 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 340.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 46998642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).