2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one

C19H30N2O2 — CID 83932443

IUPAC2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one
SMILESCC(C)COc1ccccc1CCC(C)C(=O)N1CCNCC1
InChIInChI=1S/C19H30N2O2/c1-15(2)14-23-18-7-5-4-6-17(18)9-8-16(3)19(22)21-12-10-20-11-13-21/h4-7,15-16,20H,8-14H2,1-3H3
InChIKeyHZZAAKRWYXLVNL-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.72
Rot. Bonds7

About 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one

2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one (PubChem CID 83932443) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one
PubChem CID83932443
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one
SMILESCC(C)COc1ccccc1CCC(C)C(=O)N1CCNCC1
InChIInChI=1S/C19H30N2O2/c1-15(2)14-23-18-7-5-4-6-17(18)9-8-16(3)19(22)21-12-10-20-11-13-21/h4-7,15-16,20H,8-14H2,1-3H3
InChIKeyHZZAAKRWYXLVNL-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119415154
4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922731
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 50961416
(2S)-3-methoxy-2-methyl-1-piperazin-1-ylpropan-1-one
CID 96682051
3-(2-pentoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954594
4-(5-chlorothiophen-2-yl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83934884
2-[2-(hydroxymethyl)phenoxy]-1-piperazin-1-ylethanone
CID 63653956
1-(2-methylpropoxy)-2-[2-[2-[2-(2-methylpropoxy)phenyl]ethoxy]ethyl]benzene
CID 141096920
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one (CID 83932443) is 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one is CC(C)COc1ccccc1CCC(C)C(=O)N1CCNCC1.
What is the InChIKey of 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one?
The InChIKey is HZZAAKRWYXLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15(2)14-23-18-7-5-4-6-17(18)9-8-16(3)19(22)21-12-10-20-11-13-21/h4-7,15-16,20H,8-14H2,1-3H3.
What are the key properties of 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one?
2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2-methylpropoxy)phenyl]-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83932443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).