[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone

C17H23ClN2O2 — CID 119580343

IUPAC[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CCN1
InChIInChI=1S/C17H23ClN2O2/c1-13-12-20(8-7-19-13)16(21)17(5-9-22-10-6-17)14-3-2-4-15(18)11-14/h2-4,11,13,19H,5-10,12H2,1H3
InChIKeySSFACFLFNPUAPH-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.21
Rot. Bonds2

About [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone

[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 119580343) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
PubChem CID119580343
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CCN1
InChIInChI=1S/C17H23ClN2O2/c1-13-12-20(8-7-19-13)16(21)17(5-9-22-10-6-17)14-3-2-4-15(18)11-14/h2-4,11,13,19H,5-10,12H2,1H3
InChIKeySSFACFLFNPUAPH-UHFFFAOYSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638947
[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119576546
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
[4-(3-chlorophenyl)oxan-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563572
[1-(3-fluorophenyl)cyclobutyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576490
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[1-(3-chlorophenyl)cyclohexyl]-piperazin-1-ylmethanone
CID 119401673
3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124700302
[4-(3-chlorophenyl)oxan-4-yl]-[(3S)-3-methyl-3-propylpiperidin-1-yl]methanone
CID 95782823
[1-(3-chlorophenyl)cyclopentyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119638687

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone (CID 119580343) is [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CCN1.
What is the InChIKey of [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is SSFACFLFNPUAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-13-12-20(8-7-19-13)16(21)17(5-9-22-10-6-17)14-3-2-4-15(18)11-14/h2-4,11,13,19H,5-10,12H2,1H3.
What are the key properties of [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 322.84 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119580343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).