6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one

C18H21ClN2O4 — CID 139326746

IUPAC6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one
SMILESCc1ccc(CN2CCN(Cc3oc(=O)cc(O)c3O)CC2)cc1Cl
InChIInChI=1S/C18H21ClN2O4/c1-12-2-3-13(8-14(12)19)10-20-4-6-21(7-5-20)11-16-18(24)15(22)9-17(23)25-16/h2-3,8-9,22,24H,4-7,10-11H2,1H3
InChIKeyAMBMOLZMJPYESI-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.33
Rot. Bonds4

About 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one

6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one (PubChem CID 139326746) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one.

Molecular Properties

Compound Name6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one
PubChem CID139326746
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one
SMILESCc1ccc(CN2CCN(Cc3oc(=O)cc(O)c3O)CC2)cc1Cl
InChIInChI=1S/C18H21ClN2O4/c1-12-2-3-13(8-14(12)19)10-20-4-6-21(7-5-20)11-16-18(24)15(22)9-17(23)25-16/h2-3,8-9,22,24H,4-7,10-11H2,1H3
InChIKeyAMBMOLZMJPYESI-UHFFFAOYSA-N
XLogP2.33
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one?
The IUPAC name of 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one (CID 139326746) is 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one.
What is the SMILES notation for 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one?
The canonical SMILES for 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one is Cc1ccc(CN2CCN(Cc3oc(=O)cc(O)c3O)CC2)cc1Cl.
What is the InChIKey of 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one?
The InChIKey is AMBMOLZMJPYESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-12-2-3-13(8-14(12)19)10-20-4-6-21(7-5-20)11-16-18(24)15(22)9-17(23)25-16/h2-3,8-9,22,24H,4-7,10-11H2,1H3.
What are the key properties of 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one?
6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one has a molecular weight of 364.83 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-4,5-dihydroxypyran-2-one is sourced from PubChem (CID 139326746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).