2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone

C25H27N3O3 — CID 108535822

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1C
InChIInChI=1S/C25H27N3O3/c1-19-5-10-23(17-20(19)2)31-18-24(29)27-13-15-28(16-14-27)25(30)21-6-8-22(9-7-21)26-11-3-4-12-26/h3-12,17H,13-16,18H2,1-2H3
InChIKeyAKBBRXFMMRKBSR-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.46
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 108535822) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
PubChem CID108535822
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1C
InChIInChI=1S/C25H27N3O3/c1-19-5-10-23(17-20(19)2)31-18-24(29)27-13-15-28(16-14-27)25(30)21-6-8-22(9-7-21)26-11-3-4-12-26/h3-12,17H,13-16,18H2,1-2H3
InChIKeyAKBBRXFMMRKBSR-UHFFFAOYSA-N
XLogP3.46
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 110347050
2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 32522055
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535900
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 108535820
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
methyl 4-oxo-4-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]butanoate
CID 110801290

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone (CID 108535822) is 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is AKBBRXFMMRKBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-19-5-10-23(17-20(19)2)31-18-24(29)27-13-15-28(16-14-27)25(30)21-6-8-22(9-7-21)26-11-3-4-12-26/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108535822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).