2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C21H27N4O2+ — CID 9250313

IUPAC2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N4O2/c26-20(17-14-19(22-15-17)21(27)25-8-4-5-9-25)16-23-10-12-24(13-11-23)18-6-2-1-3-7-18/h1-3,6-7,14-15,22H,4-5,8-13,16H2/p+1
InChIKeyROMGRGUEFBNBQM-UHFFFAOYSA-O
MW367.47 g/mol
LogP0.84
Rot. Bonds5

About 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 9250313) has the molecular formula C21H27N4O2+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID9250313
Molecular FormulaC21H27N4O2+
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N4O2/c26-20(17-14-19(22-15-17)21(27)25-8-4-5-9-25)16-23-10-12-24(13-11-23)18-6-2-1-3-7-18/h1-3,6-7,14-15,22H,4-5,8-13,16H2/p+1
InChIKeyROMGRGUEFBNBQM-UHFFFAOYSA-O
XLogP0.84
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-1-ium-1-yl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9249698
benzhydryl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]azanium
CID 9445986
[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone
CID 6987007
2-(4-benzoylpiperidin-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 33214961
5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-1-phenylimidazolidine-2,4-dione
CID 42933668
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 24602535
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 31034299
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3-hydroxybenzoate
CID 40755615
2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 55436712
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
CID 40755229
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-fluorophenyl)acetate
CID 27277776

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 9250313) is 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(C[NH+]1CCN(c2ccccc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is ROMGRGUEFBNBQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O2/c26-20(17-14-19(22-15-17)21(27)25-8-4-5-9-25)16-23-10-12-24(13-11-23)18-6-2-1-3-7-18/h1-3,6-7,14-15,22H,4-5,8-13,16H2/p+1.
What are the key properties of 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9250313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).