1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone

C18H23N3O — CID 110768949

IUPAC1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H23N3O/c1-19-8-7-17(14-19)13-18(22)21-11-9-20(10-12-21)15-16-5-3-2-4-6-16/h2-8,14H,9-13,15H2,1H3
InChIKeyPYBSPEYKRVBZSC-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.91
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 110768949) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID110768949
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H23N3O/c1-19-8-7-17(14-19)13-18(22)21-11-9-20(10-12-21)15-16-5-3-2-4-6-16/h2-8,14H,9-13,15H2,1H3
InChIKeyPYBSPEYKRVBZSC-UHFFFAOYSA-N
XLogP1.91
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
CID 110803602
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
1-methyl-5-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]pyridin-2-one
CID 53191729
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone (CID 110768949) is 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is PYBSPEYKRVBZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-19-8-7-17(14-19)13-18(22)21-11-9-20(10-12-21)15-16-5-3-2-4-6-16/h2-8,14H,9-13,15H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 297.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110768949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).