1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone

C21H27N3O3 — CID 110815162

IUPAC1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCCOc1cc(C)c(C(=O)N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1C
InChIInChI=1S/C21H27N3O3/c1-4-27-19-13-15(2)18(12-16(19)3)21(26)24-10-8-23(9-11-24)20(25)14-17-6-5-7-22-17/h5-7,12-13,22H,4,8-11,14H2,1-3H3
InChIKeyAZBOLDYNGUQPLE-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone

1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110815162) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110815162
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCCOc1cc(C)c(C(=O)N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1C
InChIInChI=1S/C21H27N3O3/c1-4-27-19-13-15(2)18(12-16(19)3)21(26)24-10-8-23(9-11-24)20(25)14-17-6-5-7-22-17/h5-7,12-13,22H,4,8-11,14H2,1-3H3
InChIKeyAZBOLDYNGUQPLE-UHFFFAOYSA-N
XLogP2.56
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815160
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110816655
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815296
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815159
(4-ethoxy-2,5-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110761648
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
2-(1H-pyrrol-2-yl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815803
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
(4-ethoxy-2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761665
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815229

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 110815162) is 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is CCOc1cc(C)c(C(=O)N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1C.
What is the InChIKey of 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is AZBOLDYNGUQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-27-19-13-15(2)18(12-16(19)3)21(26)24-10-8-23(9-11-24)20(25)14-17-6-5-7-22-17/h5-7,12-13,22H,4,8-11,14H2,1-3H3.
What are the key properties of 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110815162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).