1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C21H27N3O3 — CID 110659618

IUPAC1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(CC(=O)c3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-12-19(16(2)22-15)20(25)14-23-8-10-24(11-9-23)21(26)13-17-4-6-18(27-3)7-5-17/h4-7,12,22H,8-11,13-14H2,1-3H3
InChIKeyDEIKORAKAPWGJG-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 110659618) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID110659618
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(CC(=O)c3cc(C)[nH]c3C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-12-19(16(2)22-15)20(25)14-23-8-10-24(11-9-23)21(26)13-17-4-6-18(27-3)7-5-17/h4-7,12,22H,8-11,13-14H2,1-3H3
InChIKeyDEIKORAKAPWGJG-UHFFFAOYSA-N
XLogP2.21
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 110659673
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 80660719
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110659639
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
N-butan-2-yl-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 134043706
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 110659618) is 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=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]-2-(4-methoxyphenyl)ethanone?
The InChIKey is DEIKORAKAPWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-12-19(16(2)22-15)20(25)14-23-8-10-24(11-9-23)21(26)13-17-4-6-18(27-3)7-5-17/h4-7,12,22H,8-11,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 110659618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).