1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C21H24N2O3 — CID 110294235

IUPAC1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-6-8-19(9-7-16)26-15-20(24)22-10-12-23(13-11-22)21(25)18-5-3-4-17(2)14-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyDYBJNCCFSFVDBD-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 110294235) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID110294235
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-6-8-19(9-7-16)26-15-20(24)22-10-12-23(13-11-22)21(25)18-5-3-4-17(2)14-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyDYBJNCCFSFVDBD-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 171154720
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050617
2-(4-bromophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046701
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 110294235) is 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is DYBJNCCFSFVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-6-8-19(9-7-16)26-15-20(24)22-10-12-23(13-11-22)21(25)18-5-3-4-17(2)14-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 352.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 110294235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).