2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide

C25H26N4O4 — CID 25131994

IUPAC2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCN(c2cccc(OCC(N)=O)c2)CC1
InChIInChI=1S/C25H26N4O4/c1-17-21(15-22(27-17)18-6-3-2-4-7-18)24(31)25(32)29-12-10-28(11-13-29)19-8-5-9-20(14-19)33-16-23(26)30/h2-9,14-15,27H,10-13,16H2,1H3,(H2,26,30)
InChIKeyFGWFVAFNGRZYAG-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.39
Rot. Bonds7

About 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide

2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide (PubChem CID 25131994) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide
PubChem CID25131994
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCN(c2cccc(OCC(N)=O)c2)CC1
InChIInChI=1S/C25H26N4O4/c1-17-21(15-22(27-17)18-6-3-2-4-7-18)24(31)25(32)29-12-10-28(11-13-29)19-8-5-9-20(14-19)33-16-23(26)30/h2-9,14-15,27H,10-13,16H2,1H3,(H2,26,30)
InChIKeyFGWFVAFNGRZYAG-UHFFFAOYSA-N
XLogP2.39
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide (CID 25131994) is 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide is Cc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCN(c2cccc(OCC(N)=O)c2)CC1.
What is the InChIKey of 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide?
The InChIKey is FGWFVAFNGRZYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-21(15-22(27-17)18-6-3-2-4-7-18)24(31)25(32)29-12-10-28(11-13-29)19-8-5-9-20(14-19)33-16-23(26)30/h2-9,14-15,27H,10-13,16H2,1H3,(H2,26,30).
What are the key properties of 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide?
2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide has a molecular weight of 446.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide is sourced from PubChem (CID 25131994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).