1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

C21H27N3O2 — CID 110815393

IUPAC1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-16(2)18-6-4-17(5-7-18)14-20(25)23-10-12-24(13-11-23)21(26)19-8-9-22(3)15-19/h4-9,15-16H,10-14H2,1-3H3
InChIKeyHHYYUMHNCAZSMI-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 110815393) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID110815393
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-16(2)18-6-4-17(5-7-18)14-20(25)23-10-12-24(13-11-23)21(26)19-8-9-22(3)15-19/h4-9,15-16H,10-14H2,1-3H3
InChIKeyHHYYUMHNCAZSMI-UHFFFAOYSA-N
XLogP2.68
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.68
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-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073
2-(4-ethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108569229
2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
CID 110815077
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800670
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803075
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110814815
2-(4-ethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 55573955
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 110815393) is 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(CC(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is HHYYUMHNCAZSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(2)18-6-4-17(5-7-18)14-20(25)23-10-12-24(13-11-23)21(26)19-8-9-22(3)15-19/h4-9,15-16H,10-14H2,1-3H3.
What are the key properties of 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 110815393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).