1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one

C23H31N3O2 — CID 110659673

IUPAC1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(CC(=O)c3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-4-19-5-7-20(8-6-19)9-10-23(28)26-13-11-25(12-14-26)16-22(27)21-15-17(2)24-18(21)3/h5-8,15,24H,4,9-14,16H2,1-3H3
InChIKeyKYONZJGDHMAOOT-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.15
Rot. Bonds7

About 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one (PubChem CID 110659673) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
PubChem CID110659673
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(CC(=O)c3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-4-19-5-7-20(8-6-19)9-10-23(28)26-13-11-25(12-14-26)16-22(27)21-15-17(2)24-18(21)3/h5-8,15,24H,4,9-14,16H2,1-3H3
InChIKeyKYONZJGDHMAOOT-UHFFFAOYSA-N
XLogP3.15
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37405634
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110804085
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110659618
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659639
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanone
CID 62734991
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659634
2-(4-butan-2-ylpiperazin-1-yl)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 62775217
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63296935
1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione
CID 82501364
1-[4-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110366922
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
The IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one (CID 110659673) is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one is CCc1ccc(CCC(=O)N2CCN(CC(=O)c3cc(C)[nH]c3C)CC2)cc1.
What is the InChIKey of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
The InChIKey is KYONZJGDHMAOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-19-5-7-20(8-6-19)9-10-23(28)26-13-11-25(12-14-26)16-22(27)21-15-17(2)24-18(21)3/h5-8,15,24H,4,9-14,16H2,1-3H3.
What are the key properties of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 110659673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).