1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone

C20H23ClN2O2 — CID 77185796

IUPAC1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCC1CN(Cc2cc(Cl)ccc2O)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H23ClN2O2/c1-15-13-22(14-17-12-18(21)7-8-19(17)24)9-10-23(15)20(25)11-16-5-3-2-4-6-16/h2-8,12,15,24H,9-11,13-14H2,1H3
InChIKeyAIFMPRKXQLPVCW-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone

1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 77185796) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
PubChem CID77185796
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCC1CN(Cc2cc(Cl)ccc2O)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H23ClN2O2/c1-15-13-22(14-17-12-18(21)7-8-19(17)24)9-10-23(15)20(25)11-16-5-3-2-4-6-16/h2-8,12,15,24H,9-11,13-14H2,1H3
InChIKeyAIFMPRKXQLPVCW-UHFFFAOYSA-N
XLogP3.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
1-[4-(5-chloro-2-cyclobutylphenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 143233119
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 120903865
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82985685
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone (CID 77185796) is 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone is CC1CN(Cc2cc(Cl)ccc2O)CCN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is AIFMPRKXQLPVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-15-13-22(14-17-12-18(21)7-8-19(17)24)9-10-23(15)20(25)11-16-5-3-2-4-6-16/h2-8,12,15,24H,9-11,13-14H2,1H3.
What are the key properties of 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 358.87 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 77185796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).