1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone

C17H21N3O2 — CID 6985939

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3cccc3)CC2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-16-6-4-15(5-7-16)19-10-12-20(13-11-19)17(21)14-18-8-2-3-9-18/h2-9H,10-14H2,1H3
InChIKeyCUUQVUNTKVGIIS-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.85
Rot. Bonds4

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone (PubChem CID 6985939) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
PubChem CID6985939
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3cccc3)CC2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-16-6-4-15(5-7-16)19-10-12-20(13-11-19)17(21)14-18-8-2-3-9-18/h2-9H,10-14H2,1H3
InChIKeyCUUQVUNTKVGIIS-UHFFFAOYSA-N
XLogP1.85
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]piperazine-1-carbaldehyde
CID 108995948
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 92612922
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone (CID 6985939) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone is COc1ccc(N2CCN(C(=O)Cn3cccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
The InChIKey is CUUQVUNTKVGIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-6-4-15(5-7-16)19-10-12-20(13-11-19)17(21)14-18-8-2-3-9-18/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone has a molecular weight of 299.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone is sourced from PubChem (CID 6985939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).