2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone

C22H32N4O3 — CID 90561101

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(CCn3ccnc3C(C)C)CC2)cc1OC
InChIInChI=1S/C22H32N4O3/c1-17(2)22-23-7-8-26(22)14-11-24-9-12-25(13-10-24)21(27)16-18-5-6-19(28-3)20(15-18)29-4/h5-8,15,17H,9-14,16H2,1-4H3
InChIKeyBNVLDALNMASAKG-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.41
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 90561101) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID90561101
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(CCn3ccnc3C(C)C)CC2)cc1OC
InChIInChI=1S/C22H32N4O3/c1-17(2)22-23-7-8-26(22)14-11-24-9-12-25(13-10-24)21(27)16-18-5-6-19(28-3)20(15-18)29-4/h5-8,15,17H,9-14,16H2,1-4H3
InChIKeyBNVLDALNMASAKG-UHFFFAOYSA-N
XLogP2.41
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561347
2-(3-methylphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561106
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561393
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561134
N-(2,5-dimethoxyphenyl)-2-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90561242
1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90561095
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561194
4-chloro-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 108570291
3-cyclohexyl-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561013
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561290

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone (CID 90561101) is 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(CCn3ccnc3C(C)C)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is BNVLDALNMASAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-17(2)22-23-7-8-26(22)14-11-24-9-12-25(13-10-24)21(27)16-18-5-6-19(28-3)20(15-18)29-4/h5-8,15,17H,9-14,16H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 400.52 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90561101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).