1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C21H35N3O2 — CID 110658898

IUPAC1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cc(C(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C21H35N3O2/c1-15-13-17(16(2)24(15)21(6,7)8)18(25)14-22-9-11-23(12-10-22)19(26)20(3,4)5/h13H,9-12,14H2,1-8H3
InChIKeyJDXWAFCIXNPSGZ-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.23
Rot. Bonds3

About 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110658898) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110658898
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cc(C(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C21H35N3O2/c1-15-13-17(16(2)24(15)21(6,7)8)18(25)14-22-9-11-23(12-10-22)19(26)20(3,4)5/h13H,9-12,14H2,1-8H3
InChIKeyJDXWAFCIXNPSGZ-UHFFFAOYSA-N
XLogP3.23
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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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
2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654213
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 110654229
4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 110658943
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658998
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
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-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659015
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 110658898) is 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1cc(C(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1C(C)(C)C.
What is the InChIKey of 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JDXWAFCIXNPSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-15-13-17(16(2)24(15)21(6,7)8)18(25)14-22-9-11-23(12-10-22)19(26)20(3,4)5/h13H,9-12,14H2,1-8H3.
What are the key properties of 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 361.53 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110658898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).