1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one

C22H26N2O5 — CID 34478048

IUPAC1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-19-9-8-17(16-20(19)28-2)22(26)24-13-11-23(12-14-24)21(25)10-15-29-18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3
InChIKeyJXQFKRJSRQALHB-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.46
Rot. Bonds7

About 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one

1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one (PubChem CID 34478048) 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]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
PubChem CID34478048
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-19-9-8-17(16-20(19)28-2)22(26)24-13-11-23(12-14-24)21(25)10-15-29-18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3
InChIKeyJXQFKRJSRQALHB-UHFFFAOYSA-N
XLogP2.46
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4740273
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 108934973
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 108536488
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
1-[4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55885232
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110802801
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one (CID 34478048) is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one is COc1ccc(C(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is JXQFKRJSRQALHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-19-9-8-17(16-20(19)28-2)22(26)24-13-11-23(12-14-24)21(25)10-15-29-18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one?
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 398.46 g/mol, XLogP of 2.46, 7 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]-3-phenoxypropan-1-one is sourced from PubChem (CID 34478048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).