1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one

C17H23ClN2O3 — CID 110800357

IUPAC1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-12(2)17(22)20-8-6-19(7-9-20)16(21)10-13-4-5-14(23-3)11-15(13)18/h4-5,11-12H,6-10H2,1-3H3
InChIKeyIVUOSTAPMRILTD-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.22
Rot. Bonds4

About 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 110800357) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID110800357
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-12(2)17(22)20-8-6-19(7-9-20)16(21)10-13-4-5-14(23-3)11-15(13)18/h4-5,11-12H,6-10H2,1-3H3
InChIKeyIVUOSTAPMRILTD-UHFFFAOYSA-N
XLogP2.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-4-methoxyphenyl)acetyl]piperidine-4-carboxamide
CID 110769975
2-(2-chloro-4-methoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023582
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
CID 124686069
2-(2-chloro-4-methoxyphenyl)-1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 71918620
2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
CID 53203462
(3S)-1'-[2-(2-chloro-4-methoxyphenyl)acetyl]-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103769
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
2-(2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 51072972
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
(3R)-1'-[2-(2-chloro-4-methoxyphenyl)acetyl]-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104175
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one (CID 110800357) is 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one is COc1ccc(CC(=O)N2CCN(C(=O)C(C)C)CC2)c(Cl)c1.
What is the InChIKey of 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is IVUOSTAPMRILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-12(2)17(22)20-8-6-19(7-9-20)16(21)10-13-4-5-14(23-3)11-15(13)18/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 338.84 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110800357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).