2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone

C21H27N3O2 — CID 110815077

IUPAC2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
SMILESCCCc1ccc(C(=O)N2CCN(C(=O)Cc3ccn(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-3-4-17-5-7-19(8-6-17)21(26)24-13-11-23(12-14-24)20(25)15-18-9-10-22(2)16-18/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyNQNQBEQNOBTCPS-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.50
Rot. Bonds5

About 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone

2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 110815077) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
PubChem CID110815077
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
SMILESCCCc1ccc(C(=O)N2CCN(C(=O)Cc3ccn(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-3-4-17-5-7-19(8-6-17)21(26)24-13-11-23(12-14-24)20(25)15-18-9-10-22(2)16-18/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyNQNQBEQNOBTCPS-UHFFFAOYSA-N
XLogP2.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816466
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815280
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804918
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110815393
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816557
(4-cyclopropylidenepiperidin-1-yl)-(4-propylphenyl)methanone
CID 121186842
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone (CID 110815077) is 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone is CCCc1ccc(C(=O)N2CCN(C(=O)Cc3ccn(C)c3)CC2)cc1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is NQNQBEQNOBTCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-4-17-5-7-19(8-6-17)21(26)24-13-11-23(12-14-24)20(25)15-18-9-10-22(2)16-18/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone?
2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110815077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).