2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

C27H31N3O4 — CID 110659368

IUPAC2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccccc3)c2C)CC1
InChIInChI=1S/C27H31N3O4/c1-19-17-22(20(2)30(19)21-9-6-5-7-10-21)23(31)18-28-13-15-29(16-14-28)27(32)26-24(33-3)11-8-12-25(26)34-4/h5-12,17H,13-16,18H2,1-4H3
InChIKeyHTEVCDVCDXEUCS-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone

2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (PubChem CID 110659368) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
PubChem CID110659368
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccccc3)c2C)CC1
InChIInChI=1S/C27H31N3O4/c1-19-17-22(20(2)30(19)21-9-6-5-7-10-21)23(31)18-28-13-15-29(16-14-28)27(32)26-24(33-3)11-8-12-25(26)34-4/h5-12,17H,13-16,18H2,1-4H3
InChIKeyHTEVCDVCDXEUCS-UHFFFAOYSA-N
XLogP3.75
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 110659214
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659385
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659436
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366345
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110659542
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone (CID 110659368) is 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is COc1cccc(OC)c1C(=O)N1CCN(CC(=O)c2cc(C)n(-c3ccccc3)c2C)CC1.
What is the InChIKey of 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
The InChIKey is HTEVCDVCDXEUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19-17-22(20(2)30(19)21-9-6-5-7-10-21)23(31)18-28-13-15-29(16-14-28)27(32)26-24(33-3)11-8-12-25(26)34-4/h5-12,17H,13-16,18H2,1-4H3.
What are the key properties of 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone?
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone has a molecular weight of 461.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110659368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).