1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C22H29N3O2 — CID 110815099

IUPAC1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCc1ccc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C22H29N3O2/c1-16-5-6-18(22(2,3)4)14-19(16)21(27)25-11-9-24(10-12-25)20(26)13-17-7-8-23-15-17/h5-8,14-15,23H,9-13H2,1-4H3
InChIKeyOUCJUAJNVBAOSJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.15
Rot. Bonds3

About 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110815099) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110815099
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCc1ccc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C22H29N3O2/c1-16-5-6-18(22(2,3)4)14-19(16)21(27)25-11-9-24(10-12-25)20(26)13-17-7-8-23-15-17/h5-8,14-15,23H,9-13H2,1-4H3
InChIKeyOUCJUAJNVBAOSJ-UHFFFAOYSA-N
XLogP3.15
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110814857
1-[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815594
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815909
1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816672
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816545
1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816711
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-(4-methylpiperidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769091
1-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815070
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110815099) is 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is Cc1ccc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)Cc2cc[nH]c2)CC1.
What is the InChIKey of 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is OUCJUAJNVBAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-5-6-18(22(2,3)4)14-19(16)21(27)25-11-9-24(10-12-25)20(26)13-17-7-8-23-15-17/h5-8,14-15,23H,9-13H2,1-4H3.
What are the key properties of 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 367.49 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110815099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).