1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone

C13H21N3O — CID 170861185

IUPAC1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c[nH]c(C)c1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C13H21N3O/c1-10-8-14-11(2)13(10)12(17)9-16-6-4-15(3)5-7-16/h8,14H,4-7,9H2,1-3H3
InChIKeyGOLYMKWQSGOXPO-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.06
Rot. Bonds3

About 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170861185) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170861185
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c[nH]c(C)c1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C13H21N3O/c1-10-8-14-11(2)13(10)12(17)9-16-6-4-15(3)5-7-16/h8,14H,4-7,9H2,1-3H3
InChIKeyGOLYMKWQSGOXPO-UHFFFAOYSA-N
XLogP1.06
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,4-dimethyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861232
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219820
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193413
1-(2-methoxy-3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193340
1-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862015
5-[2-(4-methylpiperazin-1-yl)acetyl]pyridine-2-carboxylic acid
CID 170861345
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
2-(4-methylpiperazin-1-yl)-1-(2,4,6-triethoxyphenyl)ethanone
CID 170862115
1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862157
1-(2,5-dimethylfuran-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861107

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 170861185) is 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone is Cc1c[nH]c(C)c1C(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GOLYMKWQSGOXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-8-14-11(2)13(10)12(17)9-16-6-4-15(3)5-7-16/h8,14H,4-7,9H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 235.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170861185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).