1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C21H27N3O2 — CID 110814857

IUPAC1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(C(=O)Cc3cc[nH]c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)18-6-4-17(5-7-18)20(26)24-12-10-23(11-13-24)19(25)14-16-8-9-22-15-16/h4-9,15,22H,10-14H2,1-3H3
InChIKeyFQOBLPZRFDBUGM-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.84
Rot. Bonds3

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

1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110814857) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110814857
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(C(=O)Cc3cc[nH]c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)18-6-4-17(5-7-18)20(26)24-12-10-23(11-13-24)19(25)14-16-8-9-22-15-16/h4-9,15,22H,10-14H2,1-3H3
InChIKeyFQOBLPZRFDBUGM-UHFFFAOYSA-N
XLogP2.84
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815099
1-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815070
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815288

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110814857) is 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)Cc3cc[nH]c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is FQOBLPZRFDBUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)18-6-4-17(5-7-18)20(26)24-12-10-23(11-13-24)19(25)14-16-8-9-22-15-16/h4-9,15,22H,10-14H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110814857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).