1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

C22H23ClN2O7 — CID 171154720

IUPAC1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H21ClN2O3.C2H2O4/c1-15-5-7-18(8-6-15)26-14-19(24)22-9-11-23(12-10-22)20(25)16-3-2-4-17(21)13-16;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHAUXBMWNCOCKPB-UHFFFAOYSA-N
MW462.89 g/mol
LogP2.17
Rot. Bonds4

About 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (PubChem CID 171154720) has the molecular formula C22H23ClN2O7 and a molecular weight of 462.89 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
PubChem CID171154720
Molecular FormulaC22H23ClN2O7
Molecular Weight462.89 g/mol
Exact Mass462.12
IUPAC Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H21ClN2O3.C2H2O4/c1-15-5-7-18(8-6-15)26-14-19(24)22-9-11-23(12-10-22)20(25)16-3-2-4-17(21)13-16;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHAUXBMWNCOCKPB-UHFFFAOYSA-N
XLogP2.17
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108556948
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545179
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050617

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (CID 171154720) is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The InChIKey is HAUXBMWNCOCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3.C2H2O4/c1-15-5-7-18(8-6-15)26-14-19(24)22-9-11-23(12-10-22)20(25)16-3-2-4-17(21)13-16;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid has a molecular weight of 462.89 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 171154720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).