1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one

C14H21N3O2 — CID 110800161

IUPAC1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C14H21N3O2/c1-2-4-13(18)16-7-9-17(10-8-16)14(19)11-12-5-3-6-15-12/h3,5-6,15H,2,4,7-11H2,1H3
InChIKeyHUMWMVLBLFBABI-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.03
Rot. Bonds4

About 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one

1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 110800161) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
PubChem CID110800161
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C14H21N3O2/c1-2-4-13(18)16-7-9-17(10-8-16)14(19)11-12-5-3-6-15-12/h3,5-6,15H,2,4,7-11H2,1H3
InChIKeyHUMWMVLBLFBABI-UHFFFAOYSA-N
XLogP1.03
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
CID 110803431
3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110808352
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815229
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 115276524
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110802313
N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110816461
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
2-(1H-pyrrol-2-yl)-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]ethanone
CID 110815803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one (CID 110800161) is 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1.
What is the InChIKey of 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is HUMWMVLBLFBABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-4-13(18)16-7-9-17(10-8-16)14(19)11-12-5-3-6-15-12/h3,5-6,15H,2,4,7-11H2,1H3.
What are the key properties of 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one?
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).