[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C23H26N3O2+ — CID 9266970

IUPAC[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c27-23(20-8-10-21(11-9-20)25-12-4-5-13-25)26-16-14-24(15-17-26)18-19-28-22-6-2-1-3-7-22/h1-13H,14-19H2/p+1
InChIKeyLCCXIKTZSBDLSS-UHFFFAOYSA-O
MW376.48 g/mol
LogP1.90
Rot. Bonds6

About [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 9266970) has the molecular formula C23H26N3O2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID9266970
Molecular FormulaC23H26N3O2+
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C23H25N3O2/c27-23(20-8-10-21(11-9-20)25-12-4-5-13-25)26-16-14-24(15-17-26)18-19-28-22-6-2-1-3-7-22/h1-13H,14-19H2/p+1
InChIKeyLCCXIKTZSBDLSS-UHFFFAOYSA-O
XLogP1.90
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
phenyl 4-(4-pyrrol-1-ylbenzoyl)piperazine-1-carboxylate
CID 110347064
(4-phenylphenyl)-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]methanone
CID 108533783
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(1-phenylcyclopropyl)methanone
CID 9463960
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 34563464
1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45341241
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
4-phenyl-1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45338237
N-[1-(3-phenoxypropanoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108554822
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 9266970) is [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1CC[NH+](CCOc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is LCCXIKTZSBDLSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O2/c27-23(20-8-10-21(11-9-20)25-12-4-5-13-25)26-16-14-24(15-17-26)18-19-28-22-6-2-1-3-7-22/h1-13H,14-19H2/p+1.
What are the key properties of [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 376.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethyl)piperazin-4-ium-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 9266970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).