2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone

C23H33N3O — CID 110654213

IUPAC2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(Cc3ccccc3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C23H33N3O/c1-18-15-21(19(2)26(18)23(3,4)5)22(27)17-25-13-11-24(12-14-25)16-20-9-7-6-8-10-20/h6-10,15H,11-14,16-17H2,1-5H3
InChIKeyZMORAYOSPXHYAX-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 110654213) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID110654213
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(Cc3ccccc3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C23H33N3O/c1-18-15-21(19(2)26(18)23(3,4)5)22(27)17-25-13-11-24(12-14-25)16-20-9-7-6-8-10-20/h6-10,15H,11-14,16-17H2,1-5H3
InChIKeyZMORAYOSPXHYAX-UHFFFAOYSA-N
XLogP3.86
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 110654182
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110658903
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 110654229
1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110658898
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658998
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659018
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659007
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 110654213) is 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(Cc3ccccc3)CC2)c(C)n1C(C)(C)C.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is ZMORAYOSPXHYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-18-15-21(19(2)26(18)23(3,4)5)22(27)17-25-13-11-24(12-14-25)16-20-9-7-6-8-10-20/h6-10,15H,11-14,16-17H2,1-5H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 367.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).