2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one

C18H26N2O2 — CID 110817960

IUPAC2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(CC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O2/c1-14-6-5-7-15(12-14)13-16(21)19-8-10-20(11-9-19)17(22)18(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyBKSWPOAFLIDCNJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.25
Rot. Bonds2

About 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 110817960) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID110817960
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(CC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O2/c1-14-6-5-7-15(12-14)13-16(21)19-8-10-20(11-9-19)17(22)18(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyBKSWPOAFLIDCNJ-UHFFFAOYSA-N
XLogP2.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propanamide
CID 110750502
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one (CID 110817960) is 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one is Cc1cccc(CC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is BKSWPOAFLIDCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-6-5-7-15(12-14)13-16(21)19-8-10-20(11-9-19)17(22)18(2,3)4/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110817960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).