2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C19H22ClN3O2 — CID 110659639

IUPAC2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)c(C)[nH]1
InChIInChI=1S/C19H22ClN3O2/c1-13-11-16(14(2)21-13)18(24)12-22-7-9-23(10-8-22)19(25)15-5-3-4-6-17(15)20/h3-6,11,21H,7-10,12H2,1-2H3
InChIKeyZQTHRZDBQLNHON-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 110659639) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID110659639
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)c(C)[nH]1
InChIInChI=1S/C19H22ClN3O2/c1-13-11-16(14(2)21-13)18(24)12-22-7-9-23(10-8-22)19(25)15-5-3-4-6-17(15)20/h3-6,11,21H,7-10,12H2,1-2H3
InChIKeyZQTHRZDBQLNHON-UHFFFAOYSA-N
XLogP2.93
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659646
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659634
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63296935
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659703
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 60712935
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 110659673
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110659618
2-(4-butan-2-ylpiperazin-1-yl)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 62775217
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(3-phenylpyrrolidin-1-yl)ethanone
CID 62070394
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanone
CID 62734991
(3,4-dimethylphenyl)-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814867

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 110659639) is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)c(C)[nH]1.
What is the InChIKey of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is ZQTHRZDBQLNHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-13-11-16(14(2)21-13)18(24)12-22-7-9-23(10-8-22)19(25)15-5-3-4-6-17(15)20/h3-6,11,21H,7-10,12H2,1-2H3.
What are the key properties of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110659639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).