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

C22H27N3O4 — CID 8591527

IUPACmethyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(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
InChIKeyFDKPLDPWSMYGFP-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.63
Rot. Bonds6

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

methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8591527) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8591527
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(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
InChIKeyFDKPLDPWSMYGFP-UHFFFAOYSA-N
XLogP2.63
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591526
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8691563
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78845979
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
1-[4-[4-[(Z)-2-methylbut-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 783727
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 2682322
methyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43065694
methyl 5-[2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30891485
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8591527) is methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1C.
What is the InChIKey of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FDKPLDPWSMYGFP-UHFFFAOYSA-N. 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.
What are the key properties of methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8591527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).