1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C22H30ClN3O — CID 110654229

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C22H30ClN3O/c1-16-13-20(17(2)26(16)22(3,4)5)21(27)15-24-9-11-25(12-10-24)19-8-6-7-18(23)14-19/h6-8,13-14H,9-12,15H2,1-5H3
InChIKeyHTDLQUVUFYVZKO-UHFFFAOYSA-N
MW387.96 g/mol
LogP4.52
Rot. Bonds4

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 110654229) has the molecular formula C22H30ClN3O and a molecular weight of 387.96 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID110654229
Molecular FormulaC22H30ClN3O
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C22H30ClN3O/c1-16-13-20(17(2)26(16)22(3,4)5)21(27)15-24-9-11-25(12-10-24)19-8-6-7-18(23)14-19/h6-8,13-14H,9-12,15H2,1-5H3
InChIKeyHTDLQUVUFYVZKO-UHFFFAOYSA-N
XLogP4.52
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 54.52
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
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 45352547
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-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 78787390
1-(4-chloro-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 70247357
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658998
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(furan-2-yl)ethanone
CID 62050562
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-pyridin-2-ylethanone
CID 72720536
3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-ol
CID 62270193

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 110654229) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HTDLQUVUFYVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O/c1-16-13-20(17(2)26(16)22(3,4)5)21(27)15-24-9-11-25(12-10-24)19-8-6-7-18(23)14-19/h6-8,13-14H,9-12,15H2,1-5H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 387.96 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110654229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).