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

C21H27N3O2 — CID 110814890

IUPAC1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1ccc(C)c(C(=O)N2CCN(C(=O)Cc3cc(C)[nH]c3C)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-14-5-6-15(2)19(11-14)21(26)24-9-7-23(8-10-24)20(25)13-18-12-16(3)22-17(18)4/h5-6,11-12,22H,7-10,13H2,1-4H3
InChIKeyNXBQYOMAPPSWFN-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.78
Rot. Bonds3

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

1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 110814890) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID110814890
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1ccc(C)c(C(=O)N2CCN(C(=O)Cc3cc(C)[nH]c3C)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-14-5-6-15(2)19(11-14)21(26)24-9-7-23(8-10-24)20(25)13-18-12-16(3)22-17(18)4/h5-6,11-12,22H,7-10,13H2,1-4H3
InChIKeyNXBQYOMAPPSWFN-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 110815318
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803941
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110815788
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816510
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-morpholin-4-ylethanone
CID 110773449
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 110815172
2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110815187

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 110814890) is 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1ccc(C)c(C(=O)N2CCN(C(=O)Cc3cc(C)[nH]c3C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is NXBQYOMAPPSWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-5-6-15(2)19(11-14)21(26)24-9-7-23(8-10-24)20(25)13-18-12-16(3)22-17(18)4/h5-6,11-12,22H,7-10,13H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110814890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).