1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone

C21H27N3O3 — CID 110815924

IUPAC1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCOc1c(C)cc(C)cc1CC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C21H27N3O3/c1-15-11-16(2)21(27-3)17(12-15)13-19(25)23-7-9-24(10-8-23)20(26)14-18-5-4-6-22-18/h4-6,11-12,22H,7-10,13-14H2,1-3H3
InChIKeyHYVSVALFWSZQAX-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.10
Rot. Bonds5

About 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone

1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110815924) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110815924
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCOc1c(C)cc(C)cc1CC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C21H27N3O3/c1-15-11-16(2)21(27-3)17(12-15)13-19(25)23-7-9-24(10-8-23)20(26)14-18-5-4-6-22-18/h4-6,11-12,22H,7-10,13-14H2,1-3H3
InChIKeyHYVSVALFWSZQAX-UHFFFAOYSA-N
XLogP2.10
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone with MolForge

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Related Compounds

2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
CID 110803431
1-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019322
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815162
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808662
4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813893

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 110815924) is 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is COc1c(C)cc(C)cc1CC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1.
What is the InChIKey of 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is HYVSVALFWSZQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-11-16(2)21(27-3)17(12-15)13-19(25)23-7-9-24(10-8-23)20(26)14-18-5-4-6-22-18/h4-6,11-12,22H,7-10,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110815924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).