[1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone

C25H27N3O3 — CID 42785389

IUPAC[1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccc4c(c3)OCO4)c2C)CC1
InChIInChI=1S/C25H27N3O3/c1-3-26-11-13-27(14-12-26)25(29)21-16-22(19-7-5-4-6-8-19)28(18(21)2)20-9-10-23-24(15-20)31-17-30-23/h4-10,15-16H,3,11-14,17H2,1-2H3
InChIKeyOFANOLAOIVPWQU-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.96
Rot. Bonds4

About [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone

[1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 42785389) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID42785389
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccc4c(c3)OCO4)c2C)CC1
InChIInChI=1S/C25H27N3O3/c1-3-26-11-13-27(14-12-26)25(29)21-16-22(19-7-5-4-6-8-19)28(18(21)2)20-9-10-23-24(15-20)31-17-30-23/h4-10,15-16H,3,11-14,17H2,1-2H3
InChIKeyOFANOLAOIVPWQU-UHFFFAOYSA-N
XLogP3.96
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 42785312
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86973949
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7230572
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 42785389) is [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(-c3ccccc3)n(-c3ccc4c(c3)OCO4)c2C)CC1.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is OFANOLAOIVPWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-26-11-13-27(14-12-26)25(29)21-16-22(19-7-5-4-6-8-19)28(18(21)2)20-9-10-23-24(15-20)31-17-30-23/h4-10,15-16H,3,11-14,17H2,1-2H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 417.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 42785389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).