1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

C16H25N3O3 — CID 110877779

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(CCO)CC2)c1C
InChIInChI=1S/C16H25N3O3/c1-11-15(13(3)21)12(2)17-16(11)14(22)10-19-6-4-18(5-7-19)8-9-20/h17,20H,4-10H2,1-3H3
InChIKeyMIBYJIPJHNXBKQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.63
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (PubChem CID 110877779) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
PubChem CID110877779
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(CCO)CC2)c1C
InChIInChI=1S/C16H25N3O3/c1-11-15(13(3)21)12(2)17-16(11)14(22)10-19-6-4-18(5-7-19)8-9-20/h17,20H,4-10H2,1-3H3
InChIKeyMIBYJIPJHNXBKQ-UHFFFAOYSA-N
XLogP0.63
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 9261818
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9200958
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 947076
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4842000
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591527
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 78798511
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4855810
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (CID 110877779) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(CCO)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The InChIKey is MIBYJIPJHNXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-15(13(3)21)12(2)17-16(11)14(22)10-19-6-4-18(5-7-19)8-9-20/h17,20H,4-10H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone has a molecular weight of 307.39 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110877779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).