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

C22H26N2O5 — CID 1074752

IUPAC1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-16-4-7-18(8-5-16)29-15-21(25)23-10-12-24(13-11-23)22(26)17-6-9-19(27-2)20(14-17)28-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyJQRVNWNRBAWOCJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.38
Rot. Bonds6

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

1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 1074752) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID1074752
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-16-4-7-18(8-5-16)29-15-21(25)23-10-12-24(13-11-23)22(26)17-6-9-19(27-2)20(14-17)28-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyJQRVNWNRBAWOCJ-UHFFFAOYSA-N
XLogP2.38
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 1074752) is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is COc1ccc(C(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is JQRVNWNRBAWOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16-4-7-18(8-5-16)29-15-21(25)23-10-12-24(13-11-23)22(26)17-6-9-19(27-2)20(14-17)28-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 398.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 1074752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).