1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone

C19H28N2O2 — CID 110854402

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CC3CCCOC3)CC2)c1C
InChIInChI=1S/C19H28N2O2/c1-15-5-3-7-18(16(15)2)20-8-10-21(11-9-20)19(22)13-17-6-4-12-23-14-17/h3,5,7,17H,4,6,8-14H2,1-2H3
InChIKeyUDBHNZCUXYVEAV-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.77
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone (PubChem CID 110854402) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
PubChem CID110854402
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CC3CCCOC3)CC2)c1C
InChIInChI=1S/C19H28N2O2/c1-15-5-3-7-18(16(15)2)20-8-10-21(11-9-20)19(22)13-17-6-4-12-23-14-17/h3,5,7,17H,4,6,8-14H2,1-2H3
InChIKeyUDBHNZCUXYVEAV-UHFFFAOYSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688452
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-2-ylethanone
CID 119828406
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 1439327
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113117312
1-morpholin-4-yl-2-(oxan-3-yl)ethanone
CID 110849361
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 109029569
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone (CID 110854402) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone is Cc1cccc(N2CCN(C(=O)CC3CCCOC3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone?
The InChIKey is UDBHNZCUXYVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-5-3-7-18(16(15)2)20-8-10-21(11-9-20)19(22)13-17-6-4-12-23-14-17/h3,5,7,17H,4,6,8-14H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone has a molecular weight of 316.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone is sourced from PubChem (CID 110854402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).