2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C20H25N3O2 — CID 3071124

IUPAC2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)c2ccc(CC(=O)N3CCN(C)CC3)n2C)cc1
InChIInChI=1S/C20H25N3O2/c1-15-4-6-16(7-5-15)20(25)18-9-8-17(22(18)3)14-19(24)23-12-10-21(2)11-13-23/h4-9H,10-14H2,1-3H3
InChIKeyBMEDLKNPIHMCSO-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.88
Rot. Bonds4

About 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 3071124) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID3071124
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(C(=O)c2ccc(CC(=O)N3CCN(C)CC3)n2C)cc1
InChIInChI=1S/C20H25N3O2/c1-15-4-6-16(7-5-15)20(25)18-9-8-17(22(18)3)14-19(24)23-12-10-21(2)11-13-23/h4-9H,10-14H2,1-3H3
InChIKeyBMEDLKNPIHMCSO-UHFFFAOYSA-N
XLogP1.88
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 3071124) is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(C(=O)c2ccc(CC(=O)N3CCN(C)CC3)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BMEDLKNPIHMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-4-6-16(7-5-15)20(25)18-9-8-17(22(18)3)14-19(24)23-12-10-21(2)11-13-23/h4-9H,10-14H2,1-3H3.
What are the key properties of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 339.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3071124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).