methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H28N3O4+ — CID 8591526

IUPACmethyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)c1C
InChIInChI=1S/C22H27N3O4/c1-14-20(22(28)29-4)15(2)23-21(14)19(27)13-24-9-11-25(12-10-24)18-7-5-17(6-8-18)16(3)26/h5-8,23H,9-13H2,1-4H3/p+1
InChIKeyFDKPLDPWSMYGFP-UHFFFAOYSA-O
MW398.48 g/mol
LogP1.21
Rot. Bonds6

About methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8591526) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8591526
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Namemethyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)c1C
InChIInChI=1S/C22H27N3O4/c1-14-20(22(28)29-4)15(2)23-21(14)19(27)13-24-9-11-25(12-10-24)18-7-5-17(6-8-18)16(3)26/h5-8,23H,9-13H2,1-4H3/p+1
InChIKeyFDKPLDPWSMYGFP-UHFFFAOYSA-O
XLogP1.21
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591527
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8592234
methyl 5-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8997488
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541900
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 2,4-dimethyl-5-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 8759115
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2656293
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8591526) is methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)c1C.
What is the InChIKey of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FDKPLDPWSMYGFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-14-20(22(28)29-4)15(2)23-21(14)19(27)13-24-9-11-25(12-10-24)18-7-5-17(6-8-18)16(3)26/h5-8,23H,9-13H2,1-4H3/p+1.
What are the key properties of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8591526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).