1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C21H34N2O4 — CID 55905804

IUPAC1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(CCC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H34N2O4/c1-21(2,3)7-8-22-9-11-23(12-10-22)19(24)15-16-13-17(25-4)20(27-6)18(14-16)26-5/h13-14H,7-12,15H2,1-6H3
InChIKeyUUZOATONKOHGLL-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.84
Rot. Bonds7

About 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 55905804) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID55905804
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(CCC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H34N2O4/c1-21(2,3)7-8-22-9-11-23(12-10-22)19(24)15-16-13-17(25-4)20(27-6)18(14-16)26-5/h13-14H,7-12,15H2,1-6H3
InChIKeyUUZOATONKOHGLL-UHFFFAOYSA-N
XLogP2.84
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 78769321
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 27850794
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 27841620
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46448602
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896241
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 133129821
6-[2-(3,4,5-trimethoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175386
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 55905804) is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCN(CCC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is UUZOATONKOHGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-21(2,3)7-8-22-9-11-23(12-10-22)19(24)15-16-13-17(25-4)20(27-6)18(14-16)26-5/h13-14H,7-12,15H2,1-6H3.
What are the key properties of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 378.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 55905804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).